3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
1.6863 2.3962 -0.6244 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 3.4746 -0.4342 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 3.2252 1.2993 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 -2.0312 -1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6277 2.2857 0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0444 -2.2855 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6199 0.3834 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 0.4881 -0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 0.1291 -2.1432 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 -0.6114 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 0.7473 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4532 1.3008 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3789 -0.4874 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 0.7237 1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 -0.1077 -2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 -1.6952 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 2.5597 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8715 -1.4929 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7512 -2.6807 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 -2.5831 1.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8346 -0.8603 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 -0.3406 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -0.7598 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -1.1654 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7898 -1.7208 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0753 0.5852 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3618 0.9690 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0763 -1.3371 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 0.0079 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 3.0584 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8207 -2.5907 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9009 0.4155 2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 0.5505 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8237 1.8079 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 1.1267 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 0.1445 -3.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -1.1722 -2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4334 -1.7798 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7258 -1.4294 3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2857 -3.5356 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9373 -3.3617 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 1.0666 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 0.7066 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1957 -2.2152 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 -2.7724 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 1.3601 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0063 2.6560 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3044 3.0779 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2479 4.0817 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3561 -1.7027 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 -2.9839 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5531 -3.3561 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9389 0.7323 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2486 1.1329 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7798 -0.5792 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 28 1 0 0 0 0
6 31 1 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 42 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C23H23F3N2O4/c1-30-18-12-15(13-19(31-2)22(18)32-3)8-9-21(29)27-10-11-28-17-7-5-4-6-16(17)14-20(28)23(24,25)26/h4-9,12-14H,10-11H2,1-3H3,(H,27,29)/b9-8+
4.3 InChlKey
WUYOECAJFJFUFC-CMDGGOBGSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCN2C3=CC=CC=C3C=C2C(F)(F)F
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)NCCN2C3=CC=CC=C3C=C2C(F)(F)F
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
