3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
2.5031 0.2659 1.6624 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4926 -2.2024 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 -0.2036 -2.6919 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 -0.6923 -2.3287 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2241 0.3956 -0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6412 -2.4457 -0.5997 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 1.2222 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1173 0.8039 -1.6964 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0312 1.9294 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 -0.0966 -1.0282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1346 0.1822 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3170 1.0516 0.5197 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0212 1.2627 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 0.0649 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 -0.5117 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 0.6978 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5500 -0.3873 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9556 -0.2738 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3652 2.0504 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1591 0.1070 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5687 2.4312 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 -1.0520 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 -1.7017 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4656 1.4596 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5119 -0.9035 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5548 0.5161 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2396 -0.1063 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3638 -3.8636 -0.6368 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.7132 1.9198 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 1.6642 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9983 2.0174 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 2.9557 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 -0.7483 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8123 -0.8255 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 0.0550 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 2.0348 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 0.3072 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1110 1.8987 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3627 0.2486 -3.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 -1.7078 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9477 0.6816 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5599 -1.1280 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6936 2.8297 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8734 -0.6357 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 3.4842 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5695 -1.6733 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4036 1.7564 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0123 -1.4081 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0763 1.1485 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 -1.9787 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3090 0.0238 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7780 -4.1666 0.2344 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8119 -4.0836 -1.5535 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3165 -4.3986 -0.6443 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 23 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 39 1 0 0 0 0
4 10 1 0 0 0 0
4 40 1 0 0 0 0
5 17 1 0 0 0 0
5 26 2 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 22 2 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
M ISO 4 28 13 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[3-[(E)-2-pyridin-2-ylethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide
4.2 InChl
InChI=1S/C22H26N4OS/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/h2-9,12-13,16-17,19-20,25-26H,10-11,14H2,1H3,(H,23,27)/b12-9+/i1+1D3
4.3 InChlKey
WICCAGAZHWRAGE-QUYHSVBSSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=CC=C1SC2CCC3C(C2)NNC3C=CC4=CC=CC=N4
4.5 lsomeric SMILES
[2H][13C]([2H])([2H])NC(=O)C1=CC=CC=C1SC2CCC3C(C2)NNC3/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
