3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
1.4940 1.6225 -1.4524 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7772 2.2964 -1.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6076 1.8025 -2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 0.0574 0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6904 -2.0013 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 -0.0490 -1.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4084 0.8744 -0.7453 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 3.2747 2.0922 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 -2.8077 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 2.0830 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7337 1.6794 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4272 -0.0889 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1208 -2.9980 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 -4.1472 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7521 -0.6216 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 2.8729 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 2.0726 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5319 -0.8466 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 -1.8015 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -0.2862 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 2.8629 2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4461 -1.9987 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3416 -1.2409 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 -2.6109 1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5777 -2.2771 0.4737 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9281 -2.4639 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 -0.6922 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 1.0535 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8294 -3.5925 2.4475 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9935 -2.0330 2.3642 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1509 -3.5076 1.8787 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5712 -4.7531 0.2910 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2173 -4.0013 -1.2745 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9090 -4.7185 -0.3276 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2003 3.2241 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 1.8054 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 -0.7237 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 0.2981 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 3.2011 3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2359 -2.7405 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 -1.3945 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -3.4789 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 -2.0151 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6777 -2.9656 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 26 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 16 2 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 20 2 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
M ISO 7 25 2 29 2 30 2 31 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-3-[4-(3-methylanilino)pyridin-3-yl]sulfonylurea
4.2 InChl
InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)/i1D3,2D3,11D
4.3 InChlKey
NGBFQHCMQULJNZ-UENXPIBQSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C
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
