3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
1.1457 2.2153 -0.3422 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 -0.6439 0.8138 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9753 -1.6749 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 0.8248 2.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 0.6887 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 0.0049 0.6173 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 2.7515 -1.3223 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 0.0840 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1632 0.7165 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 1.8949 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 0.8815 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 -1.3047 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 0.4244 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 -0.3304 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6238 0.2905 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 -1.8958 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 -1.0982 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -0.8469 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 -1.5090 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5212 -1.4732 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 1.9655 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 -1.9510 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5115 0.9170 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 -2.9788 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 -0.7621 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 -1.9876 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 -1.8944 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 3.5152 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 -2.6411 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-hydroxyphenyl)-5-imino-1,3,4-thiadiazol-2-yl]-thiophen-2-ylmethanone
4.2 InChl
InChI=1S/C13H9N3O2S2/c14-13-16(8-3-5-9(17)6-4-8)15-12(20-13)11(18)10-2-1-7-19-10/h1-7,14,17H
4.3 InChlKey
NFSQOPUQYHPTRF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CSC(=C1)C(=O)C2=NN(C(=N)S2)C3=CC=C(C=C3)O
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
