Sodium Ion → 2-Butyl-4-(1-hydroxy-2,2-dimethyl propyl)-1-{4-[2-(trityltetrazol-5-yl)-phenyl]phenyl}methylimidazole-5-carbonitrile
반응식
[BH4-:55].[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6]([CH2:18][c:19]2[cH:20][cH:21][c:22](-[c:25]3[c:26](-[c:31]4[n:32][n:33][n:34][n:35]4[C:36]([c:37]4[cH:38][cH:39][cH:40][cH:41][cH:42]4)([c:43]4[cH:44][cH:45][cH:46][cH:47][cH:48]4)[c:49]4[cH:50][cH:51][cH:52][cH:53][cH:54]4)[cH:27][cH:28][cH:29][cH:30]3)[cH:23][cH:24]2)[c:7]([C:16]#[N:17])[c:8]([C:10]([C:11]([CH3:12])([CH3:13])[CH3:14])=[O:15])[n:9]1.[Na+:56]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6]([CH2:18][c:19]2[cH:20][cH:21][c:22](-[c:25]3[c:26](-[c:31]4[n:32][n:33][n:34][n:35]4[C:36]([c:37]4[cH:38][cH:39][cH:40][cH:41][cH:42]4)([c:43]4[cH:44][cH:45][cH:46][cH:47][cH:48]4)[c:49]4[cH:50][cH:51][cH:52][cH:53][cH:54]4)[cH:27][cH:28][cH:29][cH:30]3)[cH:23][cH:24]2)[c:7]([C:16]#[N:17])[c:8]([CH:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[OH:15])[n:9]1참가 물질
4
출처 및 근거
- ORD 기록
- ord-8980b96dc40b468b9a73e4d166fb459c
- 출처 데이터셋
- Training data from https://doi.org/10.1039/C8SC04228D (6/10)
- DOI