3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
8.1546 -0.5617 0.4299 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.5597 0.5204 0.4211 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8410 1.4305 1.3936 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0335 1.5165 -0.7649 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0349 1.9416 0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3667 -1.9484 0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6936 0.5171 -0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 -2.6540 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -0.1773 -0.5777 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 1.0940 -0.4686 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -0.3087 -0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1334 -0.5313 0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 2.4817 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 1.4796 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 -0.4020 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 0.9917 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 0.0857 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 1.9892 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6590 -0.4351 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 -0.9343 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2570 -1.1198 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4182 -0.2992 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 2.8865 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 3.7435 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7782 -0.3548 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 -1.6091 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4747 -1.7072 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0943 -2.9465 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4781 -0.6049 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 -2.9813 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1916 -1.7926 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2106 0.6901 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 3.0321 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0502 0.2622 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7837 -1.4436 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 -1.9956 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -2.1788 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2855 0.7031 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0502 -1.0277 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 3.6080 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 2.0208 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 3.3320 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 4.3663 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 4.3778 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 3.4847 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 0.4284 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 2.6127 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3127 -1.0996 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5454 0.6558 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8599 -0.5023 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5411 -3.8753 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0016 -3.9331 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2715 -1.8191 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 32 1 0 0 0 0
5 13 1 0 0 0 0
5 47 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 46 1 0 0 0 0
12 27 2 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-(2-hydroxypropan-2-yl)-2-(2-methylsulfonylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
4.2 InChl
InChI=1S/C20H21F3N4O4S/c1-19(2,29)13-10-15-12(11-27(26-15)7-8-32(3,30)31)9-16(13)25-18(28)14-5-4-6-17(24-14)20(21,22)23/h4-6,9-11,29H,7-8H2,1-3H3,(H,25,28)
4.3 InChlKey
OQAMEEFUUFJZRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=NN(C=C2C=C1NC(=O)C3=NC(=CC=C3)C(F)(F)F)CCS(=O)(=O)C)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
