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
-4.7614 0.0145 -0.0041 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -0.4959 1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 -2.1333 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 -3.9457 1.8015 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7096 -0.4252 -2.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 -1.7099 0.2961 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 0.4312 -0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9405 1.8492 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2627 0.0856 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 2.3694 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 -0.6218 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 3.0814 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0252 2.1264 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5674 -2.8318 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 3.5625 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 2.6076 2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 3.3256 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 -3.0435 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9704 -0.3091 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 -2.2682 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -1.1970 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3637 -0.4280 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 -1.4410 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 0.0297 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3380 -0.4455 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4986 1.0253 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 0.7876 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 0.3844 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 1.8970 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 2.5486 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1474 -0.8919 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 0.8280 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7212 -1.7362 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 3.2685 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5018 1.5791 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 -3.7216 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 -2.6981 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 4.1199 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 2.4244 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 3.6993 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4165 -2.1795 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 -3.2598 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6633 0.5073 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4220 -1.2563 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0585 -0.6307 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5226 -2.3971 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 0.2264 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4859 -0.6301 -3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 1.9856 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 1.5631 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 11 2 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 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 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
4.2 InChl
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
4.3 InChlKey
ODUOJXZPIYUATO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
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
