3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
4.4271 -0.1331 1.5469 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2668 -1.4779 0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 -0.4029 2.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7609 0.3958 1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2243 -0.7471 1.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4435 1.2413 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -0.7378 -1.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 -0.3892 -2.2588 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1142 0.1149 -2.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 -3.2092 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6482 -2.3767 -1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 -2.3442 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -1.5671 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 -1.8086 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 1.0135 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -0.4958 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9768 1.0699 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 1.8630 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5061 2.8252 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 0.6558 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4451 -1.4029 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 1.9758 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 2.7688 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 -0.0067 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 0.9003 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 -1.1584 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 3.7939 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 0.2483 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5529 -0.6089 1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 -3.9194 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8468 -3.7973 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -3.0683 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5074 -1.7302 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2645 -1.7816 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4144 -2.9829 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -2.6291 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 0.4175 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 1.8308 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 1.3877 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -2.3137 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 2.0089 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 3.4254 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 1.8038 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2001 -1.8918 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 4.8024 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 3.7982 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 3.5338 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7639 -1.4739 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6299 0.2993 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2754 -0.5888 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
21 26 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[4-[3-(4-methylphenyl)sulfonyloxypropyl]triazol-1-yl]benzoate
4.2 InChl
InChI=1S/C20H21N3O5S/c1-15-5-11-19(12-6-15)29(25,26)28-13-3-4-17-14-23(22-21-17)18-9-7-16(8-10-18)20(24)27-2/h5-12,14H,3-4,13H2,1-2H3
4.3 InChlKey
VYUDJPGSULLWAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCC2=CN(N=N2)C3=CC=C(C=C3)C(=O)OC
4.5 lsomeric SMILES
-
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
