Ethanol → CRA-0450 free base

HRID 294992

반응식

HRID 294992 반응식
[Br:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7]([N:13]3[CH2:14][CH2:15][C:16]([C:19]([NH2:20])=[O:21])=[CH:17][CH2:18]3)[cH:8][c:9]([CH3:12])[n:10][c:11]12.[CH3:118][CH2:119][OH:120].[CH3:121][c:122]1[cH:123][cH:124][cH:125][cH:126][cH:127]1.[Cl:22][c:23]1[c:24]([O:30][B:31]([OH:32])[OH:33])[cH:25][cH:26][c:27]([Cl:29])[cH:28]1.[Na+:34].[Na+:35].[O-:36][C:37](=[O:38])[O-:39].[OH2:40].[cH:41]1[cH:42][cH:43][c:44]([P:45]([Pd:46]([P:47]([c:48]2[cH:49][cH:50][cH:51][cH:52][cH:53]2)([c:54]2[cH:55][cH:56][cH:57][cH:58][cH:59]2)[c:60]2[cH:61][cH:62][cH:63][cH:64][cH:65]2)([P:66]([c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)([c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)[c:79]2[cH:80][cH:81][cH:82][cH:83][cH:84]2)[P:85]([c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)([c:92]2[cH:93][cH:94][cH:95][cH:96][cH:97]2)[c:98]2[cH:99][cH:100][cH:101][cH:102][cH:103]2)([c:104]2[cH:105][cH:106][cH:107][cH:108][cH:109]2)[c:110]2[cH:111][cH:112][cH:113][cH:114][cH:115]2)[cH:116][cH:117]1>>[c:2]1(-[c:24]2[c:23]([Cl:22])[cH:28][c:27]([Cl:29])[cH:26][cH:25]2)[cH:3][cH:4][cH:5][c:6]2[c:7]([N:13]3[CH2:14][CH2:15][C:16]([C:19]([NH2:20])=[O:21])=[CH:17][CH2:18]3)[cH:8][c:9]([CH3:12])[n:10][c:11]12

참가 물질

9

출처 및 근거

ORD 기록
ord-93f2b4b062b04a758b8bcaf5cc084ba4
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

연결된 노트

불러오는 중…