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
0.9390 -0.7823 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 -0.3075 -0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -1.9576 0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 1.5700 -1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 2.0698 0.3316 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3416 3.4813 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 1.3833 -0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2769 2.0863 0.4645 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0339 -0.0897 0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5540 1.3596 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2992 -0.7845 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -0.1271 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 -1.8443 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 -1.2954 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 -2.9656 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6895 -0.9150 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 2.1007 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -2.3565 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 -3.5280 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 2.9025 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 1.4132 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 2.0835 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 -0.1144 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 1.5846 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4024 1.7433 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 -1.8635 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 -2.2759 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 2.4995 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5164 3.9812 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 3.9391 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 -0.4640 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 -0.8711 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -2.5851 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -3.7956 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 -2.8627 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 -3.1056 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 -1.8875 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 -2.7611 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 -4.3397 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -3.9286 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3382 2.8509 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 3.9469 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 2.4984 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4452 -0.8058 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
4.2 InChl
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
4.3 InChlKey
NENPYTRHICXVCS-YNEHKIRRSA-N
4.4 Canonical SMILES
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O
4.5 lsomeric SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)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
