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
-3.8410 -0.4739 -1.9180 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 -1.8898 0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 -2.7742 -0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 -2.3779 -0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 -0.6116 2.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 1.5584 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -0.6254 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 -1.7701 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8663 -1.0701 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 -1.7698 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 -0.5451 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 0.5973 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3434 0.6194 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 0.6846 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0051 -0.2309 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3740 0.4388 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0520 1.8626 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 -0.6232 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8732 1.3709 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5510 2.7947 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 -0.7752 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4616 2.5490 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4596 0.2447 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6888 -0.3009 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7795 0.5571 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 -1.7162 2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3399 2.3616 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6101 1.9152 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1352 -2.6857 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 1.5129 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7796 1.5690 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 -3.7511 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 0.8237 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 2.0748 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 -1.6738 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 1.1943 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 3.7119 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8513 3.2743 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 0.3275 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8174 -1.3614 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7598 0.1684 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2461 -1.8030 3.6701 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1513 -2.6509 2.1001 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8719 -1.4935 2.5757 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1548 3.4116 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4461 2.6023 0.4394 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
M ISO 3 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(trideuteriomethyl)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+/i1D3
4.3 InChlKey
RITAVMQDGBJQJZ-VOTVRPQJSA-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
[2H]C([2H])([2H])NC(=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
