HRID1546225

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID11776

Triphenylphosphine

C18H15P

HCID13665496

6-Amino-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one

C10H12N2O2

HCID45789968

2,4-Dichlorofuro[3,2-d]pyrimidine

C6H2Cl2N2O

结构：COC1(CN=[N+]=[N-])CCN(C(=O)OC(C)(C)C)CC1

HCID58504149

未命名化合物

结构：COC1(CN=[N+]=[N-])CCN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)CC1

HCID86665098

未命名化合物

PRODUCTS

生成物

结构：COC1(CN)CCN(c2nc(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)nc3ccoc23)CC1

HCID68750633

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b084fc1277f14b8694586d6f7c06447e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH2:99]1[O:100][CH2:101][CH2:102][CH2:103]1.[Cl:55][c:56]1[n:57][c:58]([Cl:59])[c:60]2[o:61][cH:62][cH:63][c:64]2[n:65]1.[N:1](=[N+:2]=[N-:3])[CH2:4][C:5]1([O:34][CH3:35])[CH2:6][CH2:7][N:8]([c:11]2[c:12]3[c:13]([n:14][c:15]([NH:17][c:18]4[cH:19][c:20]5[c:21]([cH:29][cH:30]4)[O:22][C:23]([CH3:27])([CH3:28])[C:24](=[O:26])[NH:25]5)[n:16]2)[cH:31][cH:32][o:33]3)[CH2:9][CH2:10]1.[N:36]([CH2:37][C:38]1([O:39][CH3:40])[CH2:41][CH2:42][N:43]([C:44]([O:45][C:46]([CH3:47])([CH3:48])[CH3:49])=[O:50])[CH2:51][CH2:52]1)=[N+:53]=[N-:54].[NH2:66][c:67]1[cH:68][cH:69][c:70]2[c:78]([cH:79]1)[NH:77][C:75](=[O:76])[C:72]([CH3:73])([CH3:74])[O:71]2.[OH2:104].[c:80]1([P:81]([c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)[cH:94][cH:95][cH:96][cH:97][cH:98]1>>[NH2:1][CH2:4][C:5]1([O:34][CH3:35])[CH2:6][CH2:7][N:8]([c:11]2[c:12]3[c:13]([n:14][c:15]([NH:17][c:18]4[cH:19][c:20]5[c:21]([cH:29][cH:30]4)[O:22][C:23]([CH3:27])([CH3:28])[C:24](=[O:26])[NH:25]5)[n:16]2)[cH:31][cH:32][o:33]3)[CH2:9][CH2:10]1