3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
0.1644 -2.3529 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 2.9707 0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 1.7108 -1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 -0.6808 0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 -1.9003 -1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 -0.4266 0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 -1.1066 0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 -0.1791 0.9872 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6666 -1.0018 0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9795 1.2193 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4726 0.9416 0.8865 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0754 -0.2422 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9913 -0.9156 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3240 -0.1336 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 -1.1314 -1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1994 -1.2043 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 1.8854 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0619 -0.5642 0.8511 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2279 -0.8766 2.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4363 -0.5372 0.5003 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4156 0.9970 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 -1.1326 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 1.5705 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 3.0906 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5027 -0.5359 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 -2.0550 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 1.8190 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3178 1.7718 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 0.9925 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 0.5377 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 -1.2033 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 -1.6568 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7008 0.0611 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1064 0.8847 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3846 -0.3160 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 -2.1548 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6677 -1.0216 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 0.5072 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1987 -2.1207 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -1.9303 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 -0.2586 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2956 -0.6991 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 -0.8611 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 3.6154 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 1.4315 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4038 1.3662 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9130 1.2568 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 1.1970 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 3.4466 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 3.4805 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 3.5096 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4757 -1.0470 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 1 0 0 0 0
2 44 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 52 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
4.2 InChl
InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
4.3 InChlKey
ODAIHABQVKJNIY-PEDHHIEDSA-N
4.4 Canonical SMILES
CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
4.5 lsomeric SMILES
CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=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
