3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
3.5872 2.1061 0.1833 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4790 -2.7046 0.8864 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0940 2.0771 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 3.3930 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 1.0547 -0.8039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9289 -0.0729 0.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -1.5026 0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 1.4647 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 1.8696 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 0.5472 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 0.4475 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 1.3569 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 0.0346 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3504 -0.3570 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 -0.9118 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 -1.1423 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 -1.3348 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8169 -0.6230 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 -2.2782 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -2.5087 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 -3.0768 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 -1.1131 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 0.7466 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0177 -0.2339 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 1.6259 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8657 1.1358 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3125 2.5753 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2753 0.2385 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 1.3394 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 1.6769 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 -0.6171 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 0.4415 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 -0.3182 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -0.7087 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5495 -2.7217 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -3.1304 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 -2.4774 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 -4.1408 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1251 -2.1780 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 1.1803 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9345 -0.6155 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5824 2.6897 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6659 1.8198 -0.8524 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 5 1 0 0 0 0
1 8 1 0 0 0 0
2 17 2 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 32 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
4.2 InChl
InChI=1S/C19H17N3O2S2/c23-26(24,22-17-9-5-2-6-10-17)18-13-11-16(12-14-18)21-19(25)20-15-7-3-1-4-8-15/h1-14,22H,(H2,20,21,25)
4.3 InChlKey
HNDRSTUKPCLQLT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=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
