3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
8.2300 -0.7659 -1.3308 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3217 0.1558 -1.8640 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5745 1.0255 -0.2646 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7317 3.7745 0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5130 -0.9633 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 5.1868 -0.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 3.5316 -0.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 -0.0444 1.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7807 -0.3991 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 0.7394 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 1.7879 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1951 -0.9259 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 1.2754 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 0.6492 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9614 -0.5736 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -1.6281 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2288 -1.6935 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7773 -1.6159 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 -0.6742 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 3.1485 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2574 -2.8372 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8262 -1.0216 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 -1.8852 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 0.4398 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7970 -3.4765 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 -1.6611 -1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 -1.9824 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 0.3427 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 3.9700 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 -0.8685 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8512 -2.8886 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1493 -0.1220 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 -0.3268 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 -1.6480 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 1.7319 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 1.5289 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 -2.5008 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 -2.6448 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4503 -3.3201 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2351 -0.0659 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 -2.7704 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 1.3939 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3990 -4.4342 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1868 -1.2034 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 -2.9262 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 1.2140 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2719 -3.3869 -2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 5.7598 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 20 2 0 0 0 0
5 30 1 0 0 0 0
5 32 1 0 0 0 0
6 29 1 0 0 0 0
6 48 1 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 29 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
23 41 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 31 2 0 0 0 0
25 43 1 0 0 0 0
26 31 1 0 0 0 0
26 44 1 0 0 0 0
27 30 2 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
31 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
4.2 InChl
InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)
4.3 InChlKey
ODXQFEWQSHNQNI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C=C(C3=C2C=CC(=C3)C4=CC=C(C=C4)OC(F)(F)F)C(=O)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
