3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-5.9746 -0.0673 -0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 1.1782 -2.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 -3.7625 1.1153 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 -2.6987 0.9934 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3109 1.5948 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 1.4409 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2865 2.7404 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0931 2.7542 2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 3.0950 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8911 0.2965 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7209 -0.3279 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6528 -0.2767 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -1.5255 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 -1.4744 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 -2.1687 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0740 -2.0987 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8791 0.3538 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -1.6973 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 -3.4418 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 -2.7142 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 -0.5172 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -0.4478 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 -1.5392 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.7386 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 0.8533 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1826 1.7694 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2135 1.9987 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8872 2.9147 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 3.0293 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2430 1.9649 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6215 1.2534 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 0.6137 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 2.4956 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 3.6084 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8627 3.5258 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 2.6612 3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 2.4773 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5790 4.1453 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 0.1171 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8288 -1.9300 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 -3.0292 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -4.1530 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4889 -4.6376 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3233 0.3109 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 -1.5172 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7953 0.3626 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 0.0593 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 1.6964 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6148 2.0881 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0346 3.7174 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 3.9212 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 46 1 0 0 0 0
2 17 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
3 43 1 0 0 0 0
4 20 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 41 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 42 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
4.2 InChl
InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)
4.3 InChlKey
WVSBGSNVCDAMCF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)C2=C(C=CC(=C2)C3=CNC4=C3C=C(C=N4)C5=CC=CC=C5)C(=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
