3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
5.5592 -2.9582 0.3017 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 2.6529 -0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 2.1722 1.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8830 -1.8899 0.5202 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 1.8522 -0.6842 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 -0.1002 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 0.3066 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1512 -1.4825 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 -0.8158 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 0.5771 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 1.6305 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3273 -2.2243 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 2.0876 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 0.8248 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4640 -0.1519 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 1.9205 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -1.5311 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 0.4458 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 0.0478 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 -0.7268 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 -1.1249 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 -1.5122 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 -0.9558 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6174 -2.8442 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 1.6512 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 -3.2981 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 2.8325 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 2.5302 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3770 0.3651 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 1.6119 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4154 -2.0776 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 1.0497 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 0.3393 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4975 -1.0159 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6663 -1.7272 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 2 0 0 0 0
3 16 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-chlorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
4.2 InChl
InChI=1S/C17H13ClN2O2/c18-12-7-5-11(6-8-12)9-20-17(22)16(21)14-10-19-15-4-2-1-3-13(14)15/h1-8,10,19H,9H2,(H,20,22)
4.3 InChlKey
WCYJVRQPVHPWLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NCC3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
