3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-6.1906 -1.8694 -1.2931 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 2.0282 -0.4908 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6098 -1.4693 0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 -0.8526 -1.5874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 -1.3561 2.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 -0.8115 0.2334 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -0.4727 0.6997 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0260 1.0173 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8269 -0.9017 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 -1.4290 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5124 -1.2247 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 2.3258 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 -1.9078 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 -1.4457 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 2.9872 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 1.8963 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5909 -2.2559 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 -0.2059 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 3.2192 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 2.1282 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 -1.8265 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 0.2235 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 2.7898 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3022 -0.5868 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 -1.0533 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 1.2223 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3923 1.3203 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3380 -0.7358 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6782 -0.6587 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0074 -2.3216 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7357 -3.0022 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 -1.5229 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 3.3412 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 1.3781 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -3.2229 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 0.4293 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3018 3.7371 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 1.7939 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 -2.4570 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 1.1882 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8715 2.9763 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1991 -0.2523 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 9 2 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 18 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
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(2R)-4-chloro-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate
4.2 InChl
InChI=1S/C18H18ClNO3S/c19-11-17(21)16(13-24-15-9-5-2-6-10-15)20-18(22)23-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
4.3 InChlKey
GHOXYLYITXKSDS-INIZCTEOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(CSC2=CC=CC=C2)C(=O)CCl
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CSC2=CC=CC=C2)C(=O)CCl
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
