3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
1.9010 1.6251 -1.3277 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2656 2.0960 -1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0983 2.0232 -2.4679 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 -0.3600 0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0753 -3.1786 1.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 1.2618 -0.7723 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5105 -2.2135 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 -0.0783 -1.1856 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 3.1126 2.3141 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 -3.2056 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 2.1008 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 1.8812 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 0.4531 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7003 -3.4320 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3340 -4.5048 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 -0.8593 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0121 2.2766 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 2.7147 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5204 -0.3702 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 -1.1718 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 0.4748 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5415 -1.1500 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 2.8825 2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 -0.3265 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 -2.0516 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 -2.8277 0.3543 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7724 1.4741 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 -2.5183 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 -0.5798 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 -3.7919 1.5783 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6937 -2.5014 2.2109 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2900 -4.1692 2.1875 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3324 -4.9241 -0.6985 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7693 -4.3363 -1.5426 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9448 -5.2532 -0.0360 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0790 2.1501 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7351 2.9166 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8333 -0.4177 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9451 1.1125 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 -1.7702 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7177 3.2145 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9644 -0.3096 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 -1.5069 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -2.4081 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 -3.7206 2.2638 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 8 1 0 0 0 0
1 11 1 0 0 0 0
4 16 2 0 0 0 0
5 25 1 0 0 0 0
5 45 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
9 18 2 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
13 21 2 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 23 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 24 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
25 43 1 0 0 0 0
25 44 1 0 0 0 0
M ISO 7 26 2 30 2 31 2 32 2 33 2 34 2 35 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-(hydroxymethyl)anilino]pyridin-3-yl]sulfonylurea
4.2 InChl
InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)/i1D3,2D3,11D
4.3 InChlKey
WCYVLAMJCQZUCR-UENXPIBQSA-N
4.4 Canonical SMILES
CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)CO
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)CO
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
