3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
6.0451 -2.2939 -0.9110 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0002 -0.5816 -2.2502 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6869 -0.3393 -0.2073 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2751 -1.8203 -0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 -3.7271 -0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3523 -0.8931 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 5.8087 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 2.5344 -0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 0.4683 -0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8965 0.5823 -0.5299 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 5.4001 1.6834 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5813 -3.2587 -0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -2.6751 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 1.2794 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 0.4461 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7596 1.5528 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9552 -1.2753 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 -0.5739 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 -0.8458 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 0.2589 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 -3.6234 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2699 -0.8151 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 -1.5916 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 -2.5284 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -3.3054 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3423 -3.0225 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -0.6801 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 2.6503 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 1.6055 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 1.5121 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 3.8822 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 2.8374 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7218 -0.9615 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 3.9756 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6434 -1.8436 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5664 5.0900 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1283 -3.2284 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8344 0.7203 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0521 1.0299 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 0.2018 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 2.0941 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 2.2051 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 -0.5866 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -1.3841 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 -0.0187 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7083 -1.5070 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 -1.3959 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5226 0.4896 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 -0.3313 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 -3.8872 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 -4.5543 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 -3.5033 3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0911 -1.8931 3.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 -2.0828 2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -4.2865 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -3.4454 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 -2.6711 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 3.3503 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0154 0.5910 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 2.9409 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 4.9296 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6946 -3.9520 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8229 -3.4629 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8646 4.8190 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 6.2251 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8657 -3.0929 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9142 -4.1931 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 18 1 0 0 0 0
4 35 1 0 0 0 0
5 26 2 0 0 0 0
6 35 2 0 0 0 0
7 36 2 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 29 1 0 0 0 0
10 27 2 0 0 0 0
11 36 1 0 0 0 0
11 64 1 0 0 0 0
11 65 1 0 0 0 0
12 37 1 0 0 0 0
12 66 1 0 0 0 0
12 67 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 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 20 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
27 33 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
34 61 1 0 0 0 0
35 37 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 2-aminoacetate
4.2 InChl
InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)
4.3 InChlKey
AVDSOVJPJZVBTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)OC(=O)CN)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
