HRID100879

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID6422

未命名化合物

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID15891

Phenyl carbonochloridate

C7H5ClO2

HCID735894

Phenol, 3-(aminomethyl)-

C7H9NO

结构：NC1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn(C4CC(NC(=O)CO)C(O)C4O)c3n2)C1

HCID178507881

未命名化合物

PRODUCTS

生成物

HCID6422

未命名化合物

结构：O=C(CO)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)NCc5cccc(O)c5)C4)nc32)C(O)C1O

HCID178521493

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4326aef317774f31b1d28b3f8402df48
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH3:69][N:70]1[CH2:71][CH2:72][CH2:73][C:74]1=[O:75].[CH3:76][OH:77].[Cl:50][C:51](=[O:52])[O:53][c:54]1[cH:55][cH:56][cH:57][cH:58][cH:59]1.[F:1][C:2]([C:3](=[O:4])[OH:5])([F:6])[F:7].[NH2:8][CH:9]1[CH2:10][N:11]([c:14]2[n:15][c:16]([NH:35][CH2:36][CH:37]([c:38]3[cH:39][cH:40][cH:41][cH:42][cH:43]3)[c:44]3[cH:45][cH:46][cH:47][cH:48][cH:49]3)[c:17]3[n:18][cH:19][n:20]([CH:23]4[CH:24]([OH:34])[CH:25]([OH:33])[CH:26]([NH:28][C:29]([CH2:30][OH:31])=[O:32])[CH2:27]4)[c:21]3[n:22]2)[CH2:12][CH2:13]1.[OH:60][c:61]1[cH:62][c:63]([CH2:64][NH2:65])[cH:66][cH:67][cH:68]1>>[F:1][C:2]([C:3](=[O:4])[OH:5])([F:6])[F:7].[NH:8]([CH:9]1[CH2:10][N:11]([c:14]2[n:15][c:16]([NH:35][CH2:36][CH:37]([c:38]3[cH:39][cH:40][cH:41][cH:42][cH:43]3)[c:44]3[cH:45][cH:46][cH:47][cH:48][cH:49]3)[c:17]3[n:18][cH:19][n:20]([CH:23]4[CH:24]([OH:34])[CH:25]([OH:33])[CH:26]([NH:28][C:29]([CH2:30][OH:31])=[O:32])[CH2:27]4)[c:21]3[n:22]2)[CH2:12][CH2:13]1)[C:51](=[O:52])[NH:65][CH2:64][c:63]1[cH:62][c:61]([OH:60])[cH:68][cH:67][cH:66]1