3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-0.1314 3.9772 -1.3079 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1567 0.5308 1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 -2.2037 -0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8081 -1.0825 0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 -3.6140 -1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2651 1.6779 -0.5293 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 1.0150 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4176 2.0392 -0.8172 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 3.1910 -1.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 1.7164 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 1.1435 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0481 3.2353 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.9733 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 -0.2140 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 2.9513 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 -0.4791 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -0.2833 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.5359 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 -1.2674 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -0.9772 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 -0.4146 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 -2.5859 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4556 0.8420 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8649 -1.7976 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 -2.8509 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 1.0231 2.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -2.7074 -1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7880 -0.4374 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 -4.9368 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0431 3.5845 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 3.5855 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6283 -0.6734 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 2.5033 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 -1.0780 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 1.3380 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 -2.0111 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5574 -3.8500 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 1.8472 3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 1.3995 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 0.2375 3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 -2.8611 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -2.0816 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0216 -3.6919 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1399 0.4943 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4307 -0.2911 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6512 -1.1086 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 -5.6282 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 -5.1477 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 -5.1287 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 23 2 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 35 1 0 0 0 0
24 25 2 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
4.2 InChl
InChI=1S/C20H20N4O4S/c1-25-13-6-8-16(26-2)14(10-13)19-21-22-20-24(19)23-15(11-29-20)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3
4.3 InChlKey
DZAUSKKPHXFGNN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)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
