HRID196658

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID5798

Benzimidazole

C7H6N2

HCID7371

Benzenesulfonic acid

C6H6O3S

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID28486

Lithium ion

Li+

HCID78191

Propane, 2,2',2''-[methylidynetris(oxy)]tris-

C10H22O3

HCID5062348

未命名化合物

结构：CON(C)C(=O)c1ccc(Oc2nccnc2C2CCSCC2)cc1

HCID59351159

未命名化合物

PRODUCTS

生成物

结构：O=C(c1ccc(Oc2nccnc2C2CCSCC2)cc1)c1nc2ccccc2[nH]1

HCID59351128

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e1ece04eac3f4bffaedaf5678a51ddc8
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

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