HRID94340

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID176

Acetic Acid

C2H4O2

HCID312

Chloride

Cl-

HCID887

Methanol

CH4O

HCID13035

Piperidine, 2,2,6,6-tetramethyl-

C9H19N

结构：O=C(O)c1ccc(C2=Cc3cc4ccc(cc5nc(cc6c(-c7ccc(C(=O)O)cc7)c(-c7ccc(C(=O)O)cc7)c(c(-c7ccc(C(=O)O)cc7)c2n3)n6Cc2ccccc2)C=C5)[nH]4)cc1

HCID21285769

未命名化合物

结构：C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3Cc1ccccc1

HCID70418466

未命名化合物

PRODUCTS

生成物

结构：C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3

HCID137705241

21H,23H-Porphine

C20H14N4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e8b500d58b3e48bfbf20b917e4229a3f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[n:8]1[c:9]2[cH:10][cH:11][c:12]1[cH:13][c:14]1[cH:15][cH:16][c:17]([cH:18][c:19]3[cH:20][cH:21][c:22]([cH:23][c:24]4[cH:25][cH:26][c:27]([cH:28]2)[n:29]4)[nH:30]3)[n:31]1.[CH2:43]([n:44]1[c:45]2[cH:46][c:47]3[n:48][c:49]([cH:50][c:51]4[nH:52][c:53]([cH:54][c:55]5[cH:56][c:57](-[c:58]6[cH:59][cH:60][c:61]([C:62]([OH:63])=[O:64])[cH:65][cH:66]6)[c:67]([n:68]5)[c:69](-[c:70]5[cH:71][cH:72][c:73]([C:74]([OH:75])=[O:76])[cH:77][cH:78]5)[c:79]1[c:80](-[c:81]1[cH:82][cH:83][c:84]([C:85]([OH:86])=[O:87])[cH:88][cH:89]1)[c:90]2-[c:91]1[cH:92][cH:93][c:94]([C:95]([OH:96])=[O:97])[cH:98][cH:99]1)[cH:100][cH:101]4)[cH:102][cH:103]3)[c:104]1[cH:105][cH:106][cH:107][cH:108][cH:109]1.[CH3:110][C:111](=[O:112])[O-:113].[CH3:114][C:115](=[O:116])[OH:117].[CH3:118][OH:119].[CH3:33][C:34]1([CH3:35])[CH2:36][CH2:37][CH2:38][C:39]([CH3:40])([CH3:41])[NH:42]1.[Cl-:32]>>[nH:8]1[c:9]2[cH:10][cH:11][c:12]1[cH:13][c:14]1[cH:15][cH:16][c:17]([cH:18][c:19]3[cH:20][cH:21][c:22]([cH:23][c:24]4[cH:25][cH:26][c:27]([cH:28]2)[n:29]4)[nH:30]3)[n:31]1