Ajmalan-17,21-diol
5H-6,10:11,12a-Dimethanoindolo[3,2-b]quinolizine, ajmalan-17,21-diol deriv. · Ritmos · Ajmalin · Ignazin · Takycor · AJMALINE · Aritmina · Rytmalin
식별자 및 물리적 특성
| CAS No. | 4360-12-7 |
|---|---|
| 분자식 | C20H26N2O2 |
| 평균 분자량 | 326.4 g/mol |
| 단동위원소 질량 | 326.19942808 g/mol |
| SMILES | CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O |
| InChIKey | CJDRUOGAGYHKKD-OVXZWHIBSA-N |
| PubChem CID | 3000261 |
| ChEMBL | CHEMBL5314404 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 46.9 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 24 |
| 형식 전하 | 0 |
| 복잡도 | 570 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 녹는점 | 189°C |
| 끓는 점 | 464.47°C (rough estimate) |
| 밀도 | 1.1117 (rough estimate) |
| 굴절률 | 1.6800 (estimate) |
| 저장 조건 | 2-8°C |
| 용해도 | 클로로포름 (약간 용해됨), DMSO (약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | pKa 8.2 (Uncertain) |
| 색상 | 하얀색 |
| 용해도 | 489.7mg/L(30℃) |
| Merck | 13,194 |
| LogP(분배 계수) | 1.810 |
화학적 성질
White Solid
안전 및 규제
| RTECS 번호 | AX8050000 |
|---|---|
| 운송 번호(UN) | 1544 |
| 독성 | LD50 oral in rat: 360mg/kg |
| 위험 문구(R) | 25-20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 13-45-36 |
| 포장분류 | III |
| 위험 등급 | 6.1(b) |
용도
개요
Rauwolfia (Luo Fu Mu) is derived from the plants Rauvolfia verticillata (Lour.) Baill. and R. yunnanensis Tsiang, and the root is usually used as its medicinal part. R. verticillata (Lour.) Baill. var. hainanensis Tsiang and R. vomitoria Afzel. ex Spreng have been also used as traditional Chinese herb. Rauwolfia is one of the important traditional herbs in southern China. Its scope of treatment includes cold, fever, sore throat, headache, and dizziness caused by hypertension, abdominal pain and diarrhea, scabies, and so on. Rauwolfia is also used to treat insomniac dizziness, bruises, sprains, and venomous snake bites in folk. In the “Flora of China,” 135 species of Rauwolfia were recorded, mostly distributed in the tropics and subtropics, a few in the temperate regions. There are nine species, four varieties, and three cultivated species in China.
역사
Since 1930s, abundant studies have been focused on the Rauwolfia plants. So far, a total of 91 alkaloids were separated from Rauwolfia, and the identification of the chemical structures was obtained, including 2 non-indole alkaloids (thebaine and papaverine) and 89 indole alkaloids . In accordance with the basic framework, indole alkaloids can be divided into seven classes, such as the ajmaline class, the
용도
An antiarrhythmic agent isolated from Rauwolfia serpentina.