기본 정보
- CAS
2571-22-4- 표준 SMILES
C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O- InChIKey
CCAZWUJBLXKBAY-ULZPOIKGSA-N- 분자식
- C15H18O6
- 평균 분자량
- 294.3 g/mol
- 단동위원소 질량
- 294.11033829
개요
Tutin is a gamma-lactone.
이름 및 식별자
- 우선 이름
- Tutin
- IUPAC
- (1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
- 영어명
- TUTIN
- 분자식
- C15H18O6
- 분자량
- 294.3
이름 및 동의어
TutinTutineTutuToot poison2571-22-4(+)-TutinDTXSID30180400B69P754702(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro(4,10-dioxatetracyclo(7.2.1.02,7.03,5)dodecane-6,2'-oxirane)-11-oneRefChem:192599DTXCID00102891
이름 더 보기
Tutin solutionTutin, 20 μg/g acetonitrile solution(7R,8R)-1aβ,1b,5,6,6a,7aβ-Hexahydro-1bα,6β-dihydroxy-6aα-methyl-8-(1-methylethenyl)spiro[2α,5α-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepine-7,2'-oxiran]-3(2H)-oneSpiro[2,5-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepin-7,2'-oxiran]-3(2H)-one, hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)-, (1aS,1bR,2S,2'R,5R,6S,6aR,7aR,8R)-Spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-D)oxepin-7,2'-oxiran)-3(2ah)-one, 1A-beta,1B,5A,6,6A,7A-beta-hexahydro-1B-alpha,6-beta-dihydroxy-8A-isopropenyl-6A-alpha-methyl-(1As-(1aalpha,1bbeta,2beta,5beta,6alpha,6abeta,7beta,7aalpha,8S*))-hexahydro-1B,6-dihydroxy-6A-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-D)oxepin-7,2'-oxiran)-3(2alpha H)-one
물성
구조 계산 물성
- XLogP
- -0.5
- 극성 표면적
- 91.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 603
실험 및 물리화학적 성질
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
물리화학적 성질
- 녹는점
- 209 · 209-212°; mp 204-205° (Wakamatsu)
- 끓는 점
- 356.07 °C · 356.07°C (rough estimate)
- 밀도
- 1.1975 · 1.1975 (rough estimate)
- 굴절률
- 1.4359 · 1.4359 (estimate)
- 저장 조건
- -20 °C · -20°C
- 산도 계수 (pKa)
- 12.83 · 12.83±0.70(Predicted)
- 주요 응용
- 청소용품화장품음식 및 음료개인 위생 관리
- InChI
- 1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1
- InChIKey
- CCAZWUJBLXKBAY-ULZPOIKGSA-N
- SMILES
- O1[C@@]2([C@@H]3O[C@@H]3[C@@]4([C@]2([C@@H]([C@@H]5OC(=O)[C@H]4[C@@H]5C(=C)C)O)C)O)C1
- LogP
- 1.38 · 1.380 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
독성 정보
Health EffectsTutin has powerful convulsant effects. (L1250)
Exposure RoutesOral (ingestion) (L1817) ; dermal (L1817)
Toxicity SummaryTutin is a potent antagonist of the glycine receptor. (L1250)
Signs and SymptomsTutin has powerful convulsant effects. (L1250)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- wgk
- WGK 2
- 독성
- LD50 i.p. in female mice: 3.0 mg/kg (Jarboe)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
UsesTutin is a plant toxin found in the tutu plant (genus Coriaria). (L1250)
응용 분야
용도Coriaria Lactone can be used in biological study for effects of tutin and its derivatives on GAD and GABA-T in Pseudelatia separata tested as novel active ingredients for pest control. It is also utilized in agricultural use for anti-feedant activities and effects of tutin and its derivatives on mythimna separata and its physiological parameters.
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