3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-0.0051 -3.3783 -0.0229 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 2.1752 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 2.5687 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 2.9840 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -1.4248 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 0.7504 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 -0.1329 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7617 0.2434 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9163 -0.0019 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 0.3400 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 0.1642 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 0.1577 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 -0.3760 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 -0.1938 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 -0.2004 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -0.7485 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 -0.0400 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 0.2838 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -1.3858 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 -2.0830 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 -2.4282 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2603 0.7257 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3184 -0.1538 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 2.1542 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1490 0.2931 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 -1.1603 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4022 -0.6767 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 0.9831 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5211 -0.8924 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5813 0.8604 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 2.3139 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1817 0.3065 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1995 0.3020 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 -0.3265 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 -0.3361 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 1.3243 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 -3.4634 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 -2.2702 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3890 -0.0010 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7739 3.5473 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 6 1 0 0 0 0
2 31 1 0 0 0 0
3 24 1 0 0 0 0
3 40 1 0 0 0 0
4 24 2 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid
4.2 InChl
InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
4.3 InChlKey
FHQXLWCFSUSXBF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=C3)C(=CN4)C(=O)O)Cl)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
