3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-5.5339 0.5923 -0.5074 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8519 -0.6918 1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 -1.9580 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 -4.1468 0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 -1.6366 -0.7529 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 0.6897 -0.8062 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4833 1.9236 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 0.6913 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 2.1835 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5399 -0.6030 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 1.6051 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 3.0016 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7533 -2.9524 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 1.8450 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 3.2414 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 2.6630 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3701 -3.0995 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 -2.0184 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 -1.0871 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 -0.4785 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 -0.8303 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 0.3870 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1343 0.0352 -2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 0.6438 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 0.7018 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 2.8154 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0534 1.8469 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 -0.1638 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1355 1.5982 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 -1.4724 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 0.9729 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7014 3.4556 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 -3.6649 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 -3.1673 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 1.3955 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6715 3.8773 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 0.6130 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 2.8518 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -3.0271 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 -1.7100 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8796 -0.6713 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4773 -1.2993 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 0.8616 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 0.2340 -3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8634 1.3181 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 37 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 2-[(2-benzyl-3-sulfanylpropanoyl)amino]acetate
4.2 InChl
InChI=1S/C19H21NO3S/c21-18(23-13-16-9-5-2-6-10-16)12-20-19(22)17(14-24)11-15-7-3-1-4-8-15/h1-10,17,24H,11-14H2,(H,20,22)
4.3 InChlKey
LFABBWTUJCBFQG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(CS)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
