HRID1232440

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID7520

Benzene, (methylthio)-

C7H8S

HCID13097

Triphenylphosphine oxide

C18H15OP

HCID67749

Trifluoromethanesulfonic anhydride

C2F6O5S2

结构：COCCOc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C(=O)NC(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)OC)cc2c1

HCID178496152

未命名化合物

PRODUCTS

生成物

结构：COCCOc1cc(N(C)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NC(C(=O)OC)CS3)cc2c1

HCID178496150

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4b2600821d3948f2a0ad87bb5ca8cd32
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH3:36][O:37][C:38]([CH:39]([NH:40][C:41]([c:43]1[nH:44][c:45]2[c:46]([N:57]([S:58](=[O:59])(=[O:60])[c:61]3[n:62][cH:63][cH:64][cH:65][cH:66]3)[CH3:67])[cH:47][c:48]([O:52][CH2:53][CH2:54][O:55][CH3:56])[cH:49][c:50]2[cH:51]1)=[O:88])[CH2:68][S:69][C:42]([c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1)([c:76]1[cH:77][cH:78][cH:79][cH:80][cH:81]1)[c:82]1[cH:83][cH:84][cH:85][cH:86][cH:87]1)=[O:89].[Cl:103][CH2:104][Cl:105].[F:21][C:22]([S:23]([O:24][S:25]([C:26]([F:27])([F:28])[F:29])(=[O:30])=[O:31])(=[O:32])=[O:33])([F:34])[F:35].[Na+:98].[OH:99][C:100](=[O:101])[O-:102].[c:1]1([P:2](=[O:3])([c:4]2[cH:5][cH:6][cH:7][cH:8][cH:9]2)[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17][cH:18][cH:19][cH:20]1.[c:90]1([S:91][CH3:92])[cH:93][cH:94][cH:95][cH:96][cH:97]1>>[CH3:36][O:37][C:38]([CH:39]1[N:40]=[C:41]([c:43]2[nH:44][c:45]3[c:46]([N:57]([S:58](=[O:59])(=[O:60])[c:61]4[n:62][cH:63][cH:64][cH:65][cH:66]4)[CH3:67])[cH:47][c:48]([O:52][CH2:53][CH2:54][O:55][CH3:56])[cH:49][c:50]3[cH:51]2)[S:69][CH2:68]1)=[O:89]