3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
3.7365 2.2151 0.5087 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 1.7932 -2.5138 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 2.7551 -0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8670 3.0165 1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 -0.5975 1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 0.7026 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 0.7247 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 0.4160 -0.8131 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 1.7762 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 -0.3540 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 -1.2884 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 1.4697 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2291 1.7322 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 1.0808 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1945 1.1192 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 1.3816 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6761 -1.0093 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 -2.4202 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7685 -1.8763 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6116 -3.2870 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7363 -3.0150 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9036 0.9484 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0699 -0.7437 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 -0.3065 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8130 -0.9346 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6550 -0.9719 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1409 -1.3539 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9829 -1.3910 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7259 -1.5820 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 0.0823 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4613 -0.9216 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 0.3820 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 1.4805 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 1.9600 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 0.8221 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 1.3494 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 -0.1238 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 -2.6404 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 0.4385 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6445 -1.6641 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5870 -4.1735 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5870 -3.6899 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 0.6357 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 -0.7576 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1055 -0.8724 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7197 -1.5019 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4366 -1.5771 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7593 -1.9101 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 22 2 0 0 0 0
5 24 2 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
7 39 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
8 43 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]benzamide
4.2 InChl
InChI=1S/C21H19N3O3S2/c25-20(17-9-5-2-6-10-17)24-21(28)23-18-11-13-19(14-12-18)29(26,27)22-15-16-7-3-1-4-8-16/h1-14,22H,15H2,(H2,23,24,25,28)
4.3 InChlKey
RYIRRFWVFHEXTH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3
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
