3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-2.8855 -1.7442 0.4369 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -0.6826 -1.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -0.6918 0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 0.5115 0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 -2.2581 0.3557 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3200 -2.8639 0.3580 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 0.1120 0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7652 -0.9474 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -1.8873 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 0.0611 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 0.7580 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 0.1642 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 0.9409 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 1.1471 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6859 1.5325 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.9238 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7725 2.0269 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5908 2.1775 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 -0.2803 -2.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0473 0.3540 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 1.0516 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 0.5910 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 0.8739 2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4144 1.2333 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 1.7134 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 2.6080 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 2.7920 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5685 3.2644 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 1.9473 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 1.8345 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -1.0739 -3.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8157 -0.1294 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 0.6378 -3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 3 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-3-(2-methoxyphenyl)-6-prop-1-enyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
4.2 InChl
InChI=1S/C13H14N4OS/c1-3-6-11-16-17-12(14-15-13(17)19-11)9-7-4-5-8-10(9)18-2/h3-8,11,16H,1-2H3/t11-/m1/s1
4.3 InChlKey
XOBLATTVKVGEKE-LLVKDONJSA-N
4.4 Canonical SMILES
CC=C[C@@H]1NN2C(=NN=C2S1)C3=CC=CC=C3OC
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
