3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-2.1922 1.9131 0.3204 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1811 -1.3359 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 3.0889 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 -0.7791 -1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 4.2459 -0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 0.7236 0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5880 -2.6390 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 1.8363 -0.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3617 1.7737 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4007 2.0148 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7419 -2.4848 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0399 -3.4136 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -3.3280 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7468 -0.4910 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 3.1753 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 0.1149 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7852 -0.3263 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2511 -0.5835 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6382 -0.4788 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 -0.9929 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9571 -0.8883 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4230 -1.1453 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 1.7582 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 2.5336 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0955 0.7992 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 1.3051 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 3.0204 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 0.8292 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 -2.1738 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4737 -1.7527 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 -3.4412 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2279 -3.4833 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 -2.8965 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3677 -4.4276 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 -3.1975 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1641 -2.9754 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 -4.4042 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 -0.3453 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 -0.2553 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 -0.4677 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 -0.2810 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 3.9698 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9329 -1.1927 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6216 -1.0069 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4500 -1.4640 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
4.2 InChl
InChI=1S/C16H23NO4S/c1-16(2,3)21-15(20)17-13(14(18)19)9-10-22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
4.3 InChlKey
ACZRILZGPVJXKH-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CCSCC1=CC=CC=C1)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CCSCC1=CC=CC=C1)C(=O)O
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
