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Hydrochloric Acid → HCID 72793228, 화합물

HRID 1053481
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HRID 1053481 반응식
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]([N:11]([CH2:54][C:55]([NH:57][CH2:58][C:59](O)=[O:60])=[O:56])[CH2:12][CH2:13][NH:14][C:15](=[O:53])[CH2:16][N:17]2[CH2:28][CH2:27][N:26]([CH2:29][C:30](=[O:36])[O:31][C:32]([CH3:35])([CH3:34])[CH3:33])[CH2:25][CH2:24][N:23]([CH2:37][C:38](=[O:44])[O:39][C:40]([CH3:43])([CH3:42])[CH3:41])[CH2:22][CH2:21][N:20]([CH2:45][C:46]([O:48][C:49]([CH3:52])([CH3:51])[CH3:50])=[O:47])[CH2:19][CH2:18]2)=[O:10])=[CH:4][CH:3]=1.C(N=C=NCCCN(C)C)C.[C:73]1(=[O:82])[N:77]([CH2:78][CH2:79][NH2:80])[C:76](=[O:81])[CH:75]=[CH:74]1.Cl>CC#N>[O:82]=[C:73]1[CH:74]=[CH:75][C:76](=[O:81])[N:77]1[CH2:78][CH2:79][NH:80][C:59](=[O:60])[CH2:58][NH:57][C:55](=[O:56])[CH2:54][N:11]([C:9](=[O:10])[CH2:8][C:5]1[CH:4]=[CH:3][C:2]([OH:1])=[CH:7][CH:6]=1)[CH2:12][CH2:13][NH:14][C:15](=[O:53])[CH2:16][N:17]1[CH2:28][CH2:27][N:26]([CH2:29][C:30]([O:31][C:32]([CH3:33])([CH3:34])[CH3:35])=[O:36])[CH2:25][CH2:24][N:23]([CH2:37][C:38]([O:39][C:40]([CH3:43])([CH3:41])[CH3:42])=[O:44])[CH2:22][CH2:21][N:20]([CH2:45][C:46]([O:48][C:49]([CH3:52])([CH3:51])[CH3:50])=[O:47])[CH2:19][CH2:18]1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

6

반응물 4

HCID 313Hydrochloric AcidHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 2778791N-(2-Aminoethyl)maleimideHCID 72793227HCID 72793227, 화합물

생성물 1

HCID 72793228HCID 72793228, 화합물

시약·촉매·용매 1

HCID 6342
Acetonitrile
용매

실험 절차

To a 50-mL round bottom flask loaded with 2-(2-(2-(4-hydroxyphenyl)-N-(2-(2-(4,7,10-tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)ethyl)acetamido)acetamido)acetic acid 3 (0.113 g, 0.131 mmol) was added 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide (0.038 g, 0.198 mmol, 1.5 eq.) and 2-maleimidoethylamine.HCl (0.035 g, 0.198 mmol, 1.5 eq.). The mixture was dissolved in 10 mL of CH3CN and stirred for 12 hours at room temperature. After solvent removal in vacuo, purification was achieved by preparative reverse-phase HPLC (gradient from 100% 0.1% formic acid in water to 50% 0.1% formic acid in water/50% CH3CN) to give 4. 1H-NMR (300 MHz, CDCl3) δ 9.02 (m, 1H), 8.07 (m, 1H), 7.01 (m, 2H), 6.79 (m, 2H), 6.65 (s, 1H), 4.23-2.80 (m, 34H), 1.45 (s, 27H); 13C-NMR (75 MHz, CDCl3) δ 173.67, 173.43, 171.04, 170.33, 170.26, 170.08, 169.94, 169.86, 168.64, 156.55, 156.47, 134.16, 130.33, 130.06, 125.57, 125.09, 115.95, 115.84, 81.93, 81.87, 81.81, 81.70, 56.63, 56.08, 55.90, 53.12, 52.01, 50.95, 49.79, 49.41, 49.39, 47.22, 43.44, 43.07, 39.58, 39.15, 38.25, 38.10, 37.74, 37.34, 28.17.

후처리

  1. customAfter solvent removal
  2. customin vacuo, purification
  3. customto give 4

출처 및 근거

ORD 기록
ord-ffe60b67468d4a5397077f8bf6cf17d7
출처 데이터셋
uspto-grants-2016_07
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09393327B2

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