HRID174549

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID962

Water

H2O

HCID26255

Tetrafluoroborate

BF4-

HCID81531

Diisopropylethylamine

C8H19N

HCID130500

未命名化合物

结构：CC(C)c1ccc2c(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2n1

HCID59376892

未命名化合物

结构：CC(C)(C)OP(=O)(OCC(C)(N)c1ccccc1)OC(C)(C)C

HCID67041033

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1ccc2c(Nc3cc(C(=O)NC(C)(COP(=O)(OC(C)(C)C)OC(C)(C)C)c4ccccc4)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2n1

HCID67040563

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8c30a726bbaf4a4cbe766f390275530d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[B-:39]([F:40])([F:41])([F:42])[F:43].[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][cH:11][c:12]([S:15][c:16]2[c:17]([NH:25][c:26]3[c:27]4[c:28]([n:29][cH:30][n:31]3)[n:32][c:33]([CH:36]([CH3:37])[CH3:38])[cH:34][cH:35]4)[cH:18][c:19]([C:20](=[O:21])[OH:22])[cH:23][cH:24]2)[cH:13][cH:14]1.[CH3:93][S:94]([CH3:95])=[O:96].[CH:84]([N:85]([CH2:86][CH3:87])[CH:88]([CH3:89])[CH3:90])([CH3:91])[CH3:92].[OH2:97].[P:61](=[O:62])([O:63][CH2:64][C:65]([CH3:66])([c:67]1[cH:68][cH:69][cH:70][cH:71][cH:72]1)[NH2:73])([O:74][C:75]([CH3:76])([CH3:77])[CH3:78])[O:79][C:80]([CH3:81])([CH3:82])[CH3:83].[n:44]1([O:45][C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]([CH3:51])[CH3:52])[c:53]2[cH:54][cH:55][cH:56][cH:57][c:58]2[n:59][n:60]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][cH:11][c:12]([S:15][c:16]2[c:17]([NH:25][c:26]3[c:27]4[c:28]([n:29][cH:30][n:31]3)[n:32][c:33]([CH:36]([CH3:37])[CH3:38])[cH:34][cH:35]4)[cH:18][c:19]([C:20](=[O:21])[NH:73][C:65]([CH2:64][O:63][P:61](=[O:62])([O:74][C:75]([CH3:76])([CH3:77])[CH3:78])[O:79][C:80]([CH3:81])([CH3:82])[CH3:83])([CH3:66])[c:67]3[cH:68][cH:69][cH:70][cH:71][cH:72]3)[cH:23][cH:24]2)[cH:13][cH:14]1