3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-5.6358 -2.5911 1.9779 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 -0.6108 -1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 0.8597 2.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4301 1.9867 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6210 0.3065 -1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 1.6601 0.8219 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 0.5471 -0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 2.9605 0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9752 1.1928 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 1.4211 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 0.5984 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3065 2.2571 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 1.4506 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 0.2682 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 1.3304 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 1.5737 0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3767 -0.1859 -1.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2230 0.6220 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 -1.4179 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9915 -0.7515 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5924 0.7010 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2823 -1.0737 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 -1.7237 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3962 -1.0121 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 -2.9917 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 -2.2801 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5662 -3.2699 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3171 -1.8273 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 2.1645 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 0.4616 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0496 1.9195 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4336 0.5136 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -0.4205 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 3.2555 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 2.4129 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8305 0.9733 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 2.4383 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7346 1.4228 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 1.2863 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -0.5309 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 0.5330 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 1.0289 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8046 -2.0287 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4398 -2.0296 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2263 3.1902 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6894 3.5864 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2125 -0.5065 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 -0.4712 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 -1.5273 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8740 -0.2475 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6873 -3.7631 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -2.4967 -2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2259 2.5301 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 -4.2574 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5955 -2.6098 4.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5730 -1.1795 3.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2104 -1.2462 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 28 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 53 1 0 0 0 0
5 21 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 39 1 0 0 0 0
8 16 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 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
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
4.2 InChl
InChI=1S/C20H29N3O4S/c1-28-12-9-17(20(26)27)22-18(24)15-7-10-23(11-8-15)19(25)16(21)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1
4.3 InChlKey
BBSQDPDANYUDOP-IRXDYDNUSA-N
4.4 Canonical SMILES
CSCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](CC2=CC=CC=C2)N
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
