3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
5.3703 -3.3175 -0.1831 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 -2.0891 1.6041 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8548 -1.2026 -0.3281 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 0.9928 -1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5770 2.9015 -1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0675 3.1827 0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9218 1.3929 0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4581 -1.9135 -0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4416 2.7415 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 3.7649 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 3.8256 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 2.8149 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 2.7062 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 2.9929 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 0.5870 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 -0.7638 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 2.7754 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 3.0619 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 2.9531 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8277 -1.8545 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0632 -1.0072 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2716 -3.1508 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 -0.8051 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 -3.1989 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1215 -3.9882 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5347 -2.2903 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6519 -3.3720 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 3.0265 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8863 -1.1383 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -1.1777 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -1.4073 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 -1.4862 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -1.7156 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -1.7551 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 -2.0859 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2845 3.4737 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 4.5420 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9381 3.5630 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 4.6515 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 1.0120 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 2.5778 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 3.0712 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 2.6871 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 3.1984 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7770 -0.1890 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 -0.4727 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 -0.0048 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 -3.4959 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 -5.0546 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6003 -2.4550 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0331 -4.3670 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 -0.9682 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 -1.3809 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5489 2.9507 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 -1.5114 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 -1.9239 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 15 2 0 0 0 0
5 28 1 0 0 0 0
5 54 1 0 0 0 0
6 28 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 40 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 18 2 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 29 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
4.2 InChl
InChI=1S/C27H21F3N2O3/c28-27(29,30)21-8-4-17(5-9-21)16-32-15-12-18-2-1-3-22(23(18)32)24(33)31-26(13-14-26)20-10-6-19(7-11-20)25(34)35/h1-12,15H,13-14,16H2,(H,31,33)(H,34,35)
4.3 InChlKey
BWXAZFCPGFKANL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1(C2=CC=C(C=C2)C(=O)O)NC(=O)C3=CC=CC4=C3N(C=C4)CC5=CC=C(C=C5)C(F)(F)F
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
