HRID187294

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

结构：COc1c(NC(=O)c2cc3cccc(N)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O

HCID10343595

未命名化合物

结构：CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1

HCID15169652

4-[4-(tert-Butoxycarbonyl)piperazine-1-sulfonyl]benzoic acid

C16H22N2O6S

PRODUCTS

生成物

结构：COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(S(=O)(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O

HCID10485482

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e632b0e2e2ab4d7b9b12bda6c6fa05f2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:26][S:27](=[O:28])(=[O:29])[CH3:30])[c:8]([O:24][CH3:25])[c:9]([NH:11][C:12](=[O:13])[c:14]2[cH:15][c:16]3[c:17]([s:18]2)[c:19]([NH2:23])[cH:20][cH:21][cH:22]3)[cH:10]1.[C:31]([CH3:32])([CH3:33])([CH3:34])[O:35][C:36](=[O:37])[N:38]1[CH2:39][CH2:40][N:41]([S:44](=[O:45])(=[O:46])[c:47]2[cH:48][cH:49][c:50]([C:53](=[O:54])[OH:55])[cH:51][cH:52]2)[CH2:42][CH2:43]1.[CH2:66]([Cl:67])[CH2:68][Cl:69].[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[OH2:75].[OH:56][n:57]1[c:58]2[c:59]([cH:60][cH:61][cH:62][cH:63]2)[n:64][n:65]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:26][S:27](=[O:28])(=[O:29])[CH3:30])[c:8]([O:24][CH3:25])[c:9]([NH:11][C:12](=[O:13])[c:14]2[cH:15][c:16]3[c:17]([s:18]2)[c:19]([NH:23][C:53]([c:50]2[cH:49][cH:48][c:47]([S:44]([N:41]4[CH2:40][CH2:39][N:38]([C:36]([O:35][C:31]([CH3:32])([CH3:33])[CH3:34])=[O:37])[CH2:43][CH2:42]4)(=[O:45])=[O:46])[cH:52][cH:51]2)=[O:54])[cH:20][cH:21][cH:22]3)[cH:10]1