3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
0.6143 4.7104 0.7351 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 -2.8191 2.5909 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 2.4630 -1.6664 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 -2.5928 -1.8422 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6351 -3.5335 -0.2502 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -3.5269 -0.1666 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 -1.4098 -1.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 1.3937 -2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 3.8455 -2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 -0.1348 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 2.1810 -0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 -2.1946 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 -3.3031 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9543 -3.6062 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0203 -1.2070 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9010 0.0908 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 0.9146 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 1.4306 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3163 1.8277 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 1.1119 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 2.9549 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 2.2449 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 3.1601 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5762 0.9681 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -0.2693 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6281 1.0289 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 -1.4457 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -0.1475 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -1.3847 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5431 -2.7511 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1248 -1.7882 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 -3.3758 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7464 -3.6076 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 -4.1167 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 -3.9039 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9336 0.0917 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -0.7372 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 1.3103 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3316 2.1637 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 0.3993 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 3.6532 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 3.0062 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 -0.3201 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6488 1.9870 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 -0.0828 3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 29 1 0 0 0 0
3 8 2 0 0 0 0
3 9 2 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
6 30 1 0 0 0 0
7 15 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 24 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 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 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(cyclopropanecarbonyl)-2,3-dihydroindole-6-sulfonamide
4.2 InChl
InChI=1S/C19H15BrClF3N2O3S/c20-14-7-11-5-6-26(18(27)10-1-2-10)16(11)9-17(14)30(28,29)25-12-3-4-15(21)13(8-12)19(22,23)24/h3-4,7-10,25H,1-2,5-6H2
4.3 InChlKey
OGXJZCDFFBDSJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)N2CCC3=CC(=C(C=C32)S(=O)(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F)Br
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
