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
1.3291 -2.9356 -0.1798 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9319 1.9081 0.7380 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 -0.4483 2.1195 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 2.7454 0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 1.2085 2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -1.3146 -0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 0.8206 -0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 -0.3306 0.1566 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 0.5963 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 2.9417 0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 2.4947 -1.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 1.5095 -1.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 -1.0469 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -1.8991 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4420 -3.2784 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 -0.1022 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 -2.1365 0.5377 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2486 -1.8246 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5265 -0.3894 0.4280 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.8670 1.4812 -0.9266 C 1 0 0 0 0 0 0 0 0 0 0 0
2.4925 -0.4339 -2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4484 -1.6853 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 -1.2419 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -2.5519 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5767 -4.1695 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 -3.5243 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7617 -2.3207 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 0.2465 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5130 -1.0860 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 2.5151 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 3.5542 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 2.6033 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2827 3.1621 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8337 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3095 2.2206 -2.1098 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 7 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 17 1 0 0 0 0
6 19 2 0 0 0 0
7 16 2 3 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
M ISO 3 17 13 19 13 20 13
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-(diamino(113C)methylideneamino)-(2,4-13C2)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)/i5+1,7+1,8+1
4.3 InChlKey
XUFQPHANEAPEMJ-QIOHBQFSSA-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=[13C](N=[13C](S1)N=[13C](N)N)CSCCC(=NS(=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
