3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
4.4933 -4.2495 -0.9672 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4111 4.2551 -0.9413 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8369 0.7547 -1.3599 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 1.0850 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1509 -2.3938 0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 2.2548 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 -0.0372 0.8651 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0097 -0.0703 0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 -0.0515 1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 -0.0614 0.5318 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5911 -1.1613 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 1.1024 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -0.7317 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 0.6994 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 -0.0638 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 -2.5145 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2264 2.4481 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6859 -1.7029 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 1.6907 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 -3.4575 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 3.4115 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -1.2656 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 -3.0599 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 3.0407 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 1.1099 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6407 -1.0313 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4543 0.8317 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 -0.9228 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 -0.9415 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 0.8337 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 -0.9432 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3480 -2.8366 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2990 2.7524 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 -1.3930 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 1.4018 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0939 0.9601 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -4.5138 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 4.4625 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3702 -1.4578 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5616 -1.4865 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 10 1 0 0 0 0
4 36 1 0 0 0 0
5 22 2 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 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 23 2 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 26 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C18H14Cl2N2O3S/c19-10-1-3-15-13(5-10)14-6-11(20)2-4-16(14)21(15)7-12(23)8-22-17(24)9-26-18(22)25/h1-6,12,23H,7-9H2
4.3 InChlKey
SCNHANGMZXFWOH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=O)N(C(=O)S1)CC(CN2C3=C(C=C(C=C3)Cl)C4=C2C=CC(=C4)Cl)O
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
