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
-4.3630 -0.9122 2.1531 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 -0.6440 0.8880 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 1.0527 1.9668 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 2.6049 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 0.2511 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 1.7755 -0.5463 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5668 -0.8814 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2528 -0.4684 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 0.9781 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 1.4283 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 0.1999 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 -2.2349 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 -1.3342 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 -3.1405 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 -2.6948 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 -0.8692 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 1.2183 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9771 1.1649 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7997 0.8694 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9490 -0.9196 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8612 1.1680 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0374 0.2645 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3766 0.8630 -2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 0.0990 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 -0.0410 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 0.2583 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9261 -0.0554 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7851 -2.6348 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 -1.1393 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -4.2053 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3447 -3.4208 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 -1.6360 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 2.0516 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4822 1.1095 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5246 -1.7406 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3647 1.9582 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7366 1.0939 -2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6719 0.0617 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4048 -0.5125 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 0.0202 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 24 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 26 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
4.2 InChl
InChI=1S/C21H13F3N2O/c22-21(23,24)14-7-6-8-15(13-14)25-19-17-11-4-5-12-18(17)26(20(19)27)16-9-2-1-3-10-16/h1-13H
4.3 InChlKey
TXCGMRVPXUBHAL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3C(=NC4=CC=CC(=C4)C(F)(F)F)C2=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
