3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-3.2724 0.4260 1.8356 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6235 -0.7942 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5260 -1.6296 -1.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 -1.5157 -1.2808 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1376 -2.0264 -0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0507 0.7697 0.6552 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 -0.1979 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 -0.8643 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 -0.6437 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 -0.7041 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5988 0.1744 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 0.6814 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 0.8563 1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0506 1.0577 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 -0.2216 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1278 0.4064 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 2.2394 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 -0.6218 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7064 0.9347 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 2.7676 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6880 -0.8302 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 2.1153 -1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9908 -0.1526 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0699 -0.6684 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3285 -0.1945 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5996 -3.3315 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2904 1.2066 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4496 0.7610 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 -1.2494 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5754 1.2207 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 1.5384 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0551 -2.2512 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 0.5066 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 2.7733 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -1.3520 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5454 0.4371 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7472 3.6878 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6596 2.5269 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3989 -1.9864 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9688 -1.4136 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2136 -0.5689 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 -4.0211 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3647 -3.6645 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0214 -3.2881 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3306 1.9513 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4206 1.1447 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 32 1 0 0 0 0
4 9 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
5 39 1 0 0 0 0
6 23 1 0 0 0 0
6 27 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 28 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
4.2 InChl
InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
4.3 InChlKey
RITAVMQDGBJQJZ-FMIVXFBMSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4
4.5 lsomeric SMILES
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4
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
