3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
5.7960 0.0326 -0.8075 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0159 1.6249 -2.0567 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 2.0050 0.0400 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6000 -4.5643 -0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8456 -2.0733 -0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 4.2360 -0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 0.9375 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 0.8730 -0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 1.6260 -0.4004 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 3.6155 1.7690 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 -2.6428 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3785 -0.5166 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -1.4119 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 -0.8287 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1705 -1.4050 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 -3.0451 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8150 -2.3093 -1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 -2.8841 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 -3.1966 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 -0.3883 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0420 -0.5835 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4785 -3.8313 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 -2.3364 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 -1.8878 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 0.6907 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 1.5788 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 1.5976 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 0.9178 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 2.9197 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 2.9385 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9001 1.0736 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 3.5994 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 3.6383 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -0.7236 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1689 -1.7588 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 -1.0277 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 -0.2265 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 -0.5480 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2058 -1.2267 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 -1.1640 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -3.8285 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3684 -3.4504 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7957 -2.5160 -2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0790 -2.5671 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4452 -3.1773 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 -3.4966 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4331 -3.0564 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9508 -4.7165 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1373 -4.1034 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 -3.5915 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 -3.2038 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -2.0851 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5995 -1.4963 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 1.3396 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9153 -0.0758 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4490 -4.7469 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 3.4927 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0089 4.6438 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 4.0931 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6538 3.1249 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 19 1 0 0 0 0
4 56 1 0 0 0 0
5 24 2 0 0 0 0
6 33 2 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 54 1 0 0 0 0
9 25 2 0 0 0 0
10 33 1 0 0 0 0
10 59 1 0 0 0 0
10 60 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 20 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
4.2 InChl
InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)
4.3 InChlKey
ZFVRYNYOPQZKDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)C
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
