3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
-1.7693 -0.4590 -0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 -1.1807 -1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 2.0437 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 0.7017 1.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9428 1.7061 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4515 -0.3854 -0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 -0.1148 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 -0.0498 0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7955 -1.0967 0.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2357 1.4078 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 -0.7322 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 -0.6864 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 -2.4823 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 0.0181 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 1.3099 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 0.0484 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 -0.7817 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 1.8423 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 1.7022 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7952 1.9009 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 -1.8205 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 -0.3596 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0980 -0.5120 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9245 -0.1314 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4620 -0.6813 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -1.7222 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 -0.9045 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 -2.8849 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 -2.4646 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 -3.1856 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 -1.5270 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0595 2.9138 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
4.2 InChl
InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6+/m1/s1
4.3 InChlKey
LLHOYOCAAURYRL-RITPCOANSA-N
4.4 Canonical SMILES
CC(C(C(=O)O)NC(=O)OC(C)(C)C)O
4.5 lsomeric SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)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
