3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
0.9743 -2.0460 1.1294 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 2.0420 -0.1265 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 -1.7708 -0.0591 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 2.6356 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 2.2199 1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 0.4437 -0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 -0.5556 -0.6697 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5649 -0.0455 0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 0.7639 -0.7522 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 2.7352 -0.7407 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 2.7925 0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 1.2488 1.5015 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 -1.8230 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6166 -2.6490 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 -2.2817 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 -0.3562 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 -1.8612 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3487 -2.6761 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -0.3916 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 1.5750 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -1.9001 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 -2.2316 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5401 -3.7009 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 -2.6014 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 -3.3353 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 -1.6841 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 -3.7218 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2550 -0.7547 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 0.9027 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 2.4619 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 2.7530 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 3.1700 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 3.3444 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3465 1.8754 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 0.3935 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
6 16 2 0 0 0 0
7 17 1 0 0 0 0
7 19 2 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 19 1 0 0 0 0
9 20 2 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 20 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 20 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
17 18 2 0 0 0 0
18 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
4.2 InChl
InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
4.3 InChlKey
XUFQPHANEAPEMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
4.5 lsomeric SMILES
C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N
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
