3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
5.2402 -1.5479 0.5430 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.3040 1.5859 -1.3111 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0413 -0.2040 1.5604 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 -2.0644 -2.1019 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 0.9484 1.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -0.9304 2.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3257 1.4693 -0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -1.3027 0.4073 N 0 0 2 0 0 0 0 0 0 0 0 0
0.1386 -0.7264 -0.8554 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2877 -2.4731 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 -3.2924 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -0.1497 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 0.3023 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -0.9557 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7650 1.1910 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6968 -0.4034 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 1.3953 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8487 -0.4224 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 1.7243 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 0.9176 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 -0.0044 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 1.7945 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 1.0946 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6374 2.0539 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 0.0281 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 -2.1626 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 -3.0764 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 -3.8374 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 -4.0055 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 -1.9987 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9636 1.8321 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7286 -1.2623 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5864 1.9582 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2222 2.7689 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 -0.5597 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6449 2.6532 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6981 2.3195 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 1.3559 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 2.9653 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
17 22 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
24 37 1 0 0 0 0
24 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
2-(3-bromo-4-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
4.2 InChl
InChI=1S/C16H15BrClNO3S2/c1-22-15-7-2-11(10-14(15)17)16-19(8-9-23-16)24(20,21)13-5-3-12(18)4-6-13/h2-7,10,16H,8-9H2,1H3
4.3 InChlKey
PNGJPVDGZNPZHY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)Cl)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
