3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 1 0 0 0 0 0999 V2000
-3.6278 -1.3494 1.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5170 -1.0866 1.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 -0.1566 -1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4023 0.2127 -0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 2.9515 0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2181 1.3092 1.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 -1.7470 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 -0.5750 0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2411 -0.0577 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2700 0.7853 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0829 -1.4237 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3988 1.2481 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -2.3488 -0.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7310 -1.5539 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4723 2.0703 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2962 -3.8083 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 -0.2685 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 -0.6921 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 0.8928 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6308 2.4725 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 1.3019 -0.6719 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5664 1.8233 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 0.2905 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 0.5331 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7627 -0.9180 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7745 1.6575 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 0.2005 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -2.4333 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8925 -0.9578 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9772 1.8442 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 0.3698 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1348 -2.2599 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0162 2.9747 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8682 1.4932 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 -2.0725 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 -3.9217 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -4.2595 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 -4.3800 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 0.0175 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 -1.1399 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8881 -1.6385 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 1.7567 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 0.5949 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1360 1.5896 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2794 3.0813 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3645 3.0578 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8646 2.0989 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3005 0.5539 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 3.2865 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 14 2 0 0 0 0
3 18 2 0 0 0 0
4 21 1 0 0 0 0
4 48 1 0 0 0 0
5 22 1 0 0 0 0
5 49 1 0 0 0 0
6 22 2 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-hydroxy-5-[[(2S,5R)-5-hydroxy-3-oxodecan-2-yl]amino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C15H27NO6/c1-3-4-5-6-11(17)9-13(19)10(2)16-14(20)8-7-12(18)15(21)22/h10-12,17-18H,3-9H2,1-2H3,(H,16,20)(H,21,22)/t10-,11+,12-/m0/s1
4.3 InChlKey
LPXWEXLDQGTJQP-TUAOUCFPSA-N
4.4 Canonical SMILES
CCCCC[C@H](CC(=O)[C@H](C)NC(=O)CC[C@@H](C(=O)O)O)O
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
