3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
0.0206 4.0985 -2.0824 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 -0.9189 0.1753 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 -2.4754 -1.7266 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0561 0.7581 1.0748 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -1.9477 -0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 -0.3995 0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -1.4124 1.4698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 -2.9451 0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 0.2083 -0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 2.0663 0.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 2.7131 2.5198 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 0.5611 2.4076 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 0.4617 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 -3.1376 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -3.8787 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 0.2548 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 1.7238 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 -1.7410 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 -0.6983 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 1.3441 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 2.8129 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 -2.3550 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 2.6232 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2680 -0.5725 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 1.0311 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9689 1.8253 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -2.3268 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 -3.8279 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 -4.3292 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 -4.7091 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5141 -1.0310 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 -0.7304 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3786 1.8911 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 -1.2802 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 -2.5349 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 1.1793 -2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1180 3.8026 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 -2.5113 2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1689 -1.1694 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 3.6854 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 2.4194 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2523 0.3713 3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 -0.2293 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
7 22 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 22 2 0 0 0 0
9 19 1 0 0 0 0
9 25 2 0 0 0 0
10 25 1 0 0 0 0
10 26 2 0 0 0 0
11 26 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 26 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide
4.2 InChl
InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)
4.3 InChlKey
ZQHFZHPUZXNPMF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br
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
