3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
2.3405 1.4915 -2.3031 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8582 -1.3259 -2.5142 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -4.0372 0.3427 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 4.0129 0.6906 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 1.3048 0.2588 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5756 -0.9413 0.2000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2586 0.4686 2.8159 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 -1.5002 2.4574 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8246 2.0971 -0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2206 0.8491 1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 -1.4816 -0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2837 -0.4130 1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 2.1198 0.9649 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 -2.1204 0.7294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2033 1.4544 2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 -1.7825 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5336 -0.1148 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 0.3106 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 1.3178 1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -1.9513 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 -0.0212 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 0.1376 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 -1.3566 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 1.5089 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 -2.5048 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 2.5342 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -1.1694 -2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 1.1628 -2.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 -2.4111 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8735 2.3611 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6403 0.4847 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 2.0796 2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 -2.4689 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6623 -0.7765 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 2.9686 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 -2.9857 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6633 0.8120 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 2.3179 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8942 -1.3535 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8845 -2.9956 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4398 -1.4503 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 1.6626 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 -1.1137 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 1.0437 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 -3.2971 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 3.1504 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 25 1 0 0 0 0
4 26 1 0 0 0 0
5 9 2 0 0 0 0
5 10 2 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 11 2 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 43 1 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-dichloro-N-[2-[2-[(2,5-dichlorophenyl)sulfonylamino]ethyldisulfanyl]ethyl]benzenesulfonamide
4.2 InChl
InChI=1S/C16H16Cl4N2O4S4/c17-11-1-3-13(19)15(9-11)29(23,24)21-5-7-27-28-8-6-22-30(25,26)16-10-12(18)2-4-14(16)20/h1-4,9-10,21-22H,5-8H2
4.3 InChlKey
REQLACDIZMLXIC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)S(=O)(=O)NCCSSCCNS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl)Cl
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
