3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-1.5515 0.7510 0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -2.3721 -0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -0.6188 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 -1.7136 1.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 0.4247 0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 0.5224 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 -0.9390 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8937 1.2243 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7826 -0.9105 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1913 0.4905 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 0.8862 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9350 -0.0858 -0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8420 2.2558 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4061 0.3170 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 1.1012 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 0.1147 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 -1.4479 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 0.8734 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 -1.5729 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 -1.3624 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 1.1272 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 2.2954 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 -1.0854 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2092 -1.6898 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8518 0.4557 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7338 1.0018 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 -0.2512 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 2.7517 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 2.1491 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6987 2.9300 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2417 1.0189 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 0.1240 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 -0.6208 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 0.1667 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 1.5233 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 1.7980 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6481 1.0042 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -3.2497 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 38 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoic acid
4.2 InChl
InChI=1S/C12H21NO4/c1-12(2,3)9(10(14)15)13-11(16)17-8-6-4-5-7-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1
4.3 InChlKey
VKOXJCPQUQBCAJ-SECBINFHSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)O)NC(=O)OC1CCCC1
4.5 lsomeric SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)OC1CCCC1
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
