3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-4.7427 0.4063 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 1.7460 1.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 -1.6188 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 -1.5803 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 -1.4938 0.8097 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6627 1.5413 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 0.3673 0.5098 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1346 1.5758 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2778 2.8721 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 1.4368 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 -1.0201 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 -2.7717 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 -2.6679 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 -1.7590 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 -1.1051 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -0.1790 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 1.1705 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 -0.6710 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 2.0282 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 0.1864 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9720 1.5360 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 0.4812 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 2.4158 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 0.6601 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7811 3.7315 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 2.9406 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 2.9791 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0166 1.3934 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5378 2.3052 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4749 0.5474 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 -0.9205 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 -3.4723 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 -3.1450 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 -0.2412 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4152 -2.2790 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -3.6582 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 1.7559 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3543 -1.8975 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2183 -0.5480 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 1.5694 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4926 -1.7208 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 3.0793 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2517 -0.1967 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7473 2.2037 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 11 2 0 0 0 0
4 14 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-4-phenylbutyl)butanamide
4.2 InChl
InChI=1S/C16H23NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,14,18,20H,8-11H2,1-2H3,(H,17,21)/t14-/m0/s1
4.3 InChlKey
PTVUGLNOPRZQEY-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C)(CO)C(C(=O)NCCC(=O)CC1=CC=CC=C1)O
4.5 lsomeric SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)CC1=CC=CC=C1)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
