3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-6.4605 -0.6873 -0.4755 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 -4.1996 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0271 3.0552 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5709 1.9022 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1880 0.4661 -1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 1.1175 0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 0.7090 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6822 -0.5348 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -0.2703 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 1.6927 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7922 0.9126 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -1.8696 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6059 -1.3224 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 3.1540 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0735 1.8304 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 -2.9103 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 -2.6377 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 1.2091 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 1.0638 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 0.8612 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 0.9746 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 0.2748 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 0.3881 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9111 0.0381 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -5.2172 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 0.0632 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9873 1.7940 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 -2.0918 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 -1.1741 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6657 3.4082 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 3.6751 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0953 3.5636 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 -3.4052 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7548 1.0411 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 1.2433 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9706 0.0067 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 0.2090 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 -5.1361 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 -5.2341 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2025 -6.1784 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0354 1.9754 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
4.2 InChl
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
4.3 InChlKey
CGIGDMFJXJATDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
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
