3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-5.4946 0.9128 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 2.3364 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 1.1053 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 -0.6938 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 -1.1249 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 0.6822 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9515 0.0232 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 -1.4853 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3499 -0.0268 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 1.6299 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 -2.3856 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 -1.2884 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1837 -2.4509 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 -1.8677 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 -1.8691 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 2.0847 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 2.0837 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 1.1790 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1450 -2.6360 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 -2.6372 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 2.9980 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 2.9970 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7269 -3.0208 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3999 3.4542 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 2.0717 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 -3.3016 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 -1.4062 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6738 -3.4210 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -1.5760 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 -1.5785 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4159 1.7380 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 1.7362 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 -2.9344 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 -2.9368 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 3.3537 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 3.3520 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6334 -3.6188 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 4.1651 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0301 1.7347 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 39 1 0 0 0 0
2 18 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
15 20 2 0 0 0 0
15 30 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
17 22 2 0 0 0 0
17 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 24 2 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-diphenyl-1H-indole-7-carboxylic acid
4.2 InChl
InChI=1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)
4.3 InChlKey
OLUDUXWVPIEHDA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(NC3=C2C=CC=C3C(=O)O)C4=CC=CC=C4
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
