3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-6.9388 0.9385 0.9602 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 -0.3103 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 -1.6184 0.8890 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5725 -0.6086 -0.9602 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0913 -1.0303 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9940 0.0689 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0848 -0.3264 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 -1.0773 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -2.0525 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9878 1.3662 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 0.5141 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4023 -0.6156 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 2.2178 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 1.7963 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -0.2420 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 -0.2832 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0174 0.1635 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1978 0.0821 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 0.5288 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3751 0.4883 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 -2.1033 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -0.4579 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2863 -3.0493 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 -2.1666 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 1.7114 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 0.1870 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 3.2196 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9764 2.4743 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5114 -0.8956 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 -0.5978 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 0.2261 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0383 0.0454 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 0.8434 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chlorophenyl)-2-(1H-indol-3-yl)acetamide
4.2 InChl
InChI=1S/C16H13ClN2O/c17-12-5-7-13(8-6-12)19-16(20)9-11-10-18-15-4-2-1-3-14(11)15/h1-8,10,18H,9H2,(H,19,20)
4.3 InChlKey
HRJBSKZNFFYFII-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)NC3=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
