3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
4.5008 0.6001 -1.2516 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 -2.4575 0.9536 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6588 -0.2058 -0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1936 -0.4675 1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 1.8533 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 1.8623 1.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 0.7573 0.6109 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 0.2448 1.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3891 -1.1157 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 0.2289 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 1.1722 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 -0.3055 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 2.0126 -2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0909 1.5233 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -2.3677 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 2.6512 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0405 1.7465 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 -2.5514 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 -2.1134 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6682 1.3235 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 1.3278 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 -2.4812 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 -2.0431 -1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4788 -2.2271 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 0.4822 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6338 0.4864 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2614 0.0636 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 0.9537 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 -1.0471 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 -1.4116 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 2.2422 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 0.5166 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 -0.6075 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 -1.1921 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 0.3295 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3459 1.6694 -3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 2.5852 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 2.6168 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8190 3.3608 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 3.2618 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1858 -2.7629 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8399 -1.9771 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 1.6396 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 1.6581 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 -2.6331 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 -1.8501 -2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 -2.1892 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 0.1514 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0115 0.1623 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1254 -0.5924 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 11 2 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
4 10 2 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 31 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 26 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(2R)-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate
4.2 InChl
InChI=1S/C20H23NO4S2/c1-27(2,24)15-19(22)18(14-26-17-11-7-4-8-12-17)21-20(23)25-13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1
4.3 InChlKey
YDHFBDYMCGOMSW-SFHVURJKSA-N
4.4 Canonical SMILES
CS(=CC(=O)C(CSC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)(=O)C
4.5 lsomeric SMILES
CS(=CC(=O)[C@H](CSC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)(=O)C
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
