3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
0.6339 0.0126 0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 2.0929 -0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 1.5663 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7946 -0.0049 2.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 -0.0002 -0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 -1.2945 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 -0.0108 0.2484 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9816 -2.5634 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6333 -1.3333 -1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 1.2843 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 0.0019 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 0.0159 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0205 0.0278 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 -1.1746 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5948 1.2413 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7908 -1.1635 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 1.2523 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3726 0.0499 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6828 -1.3013 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -0.0201 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 -3.4511 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -2.5474 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9494 -2.6816 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6174 -1.3575 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 -2.2272 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1487 -0.4638 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 0.0493 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 -0.8745 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7037 0.9000 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 2.9009 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 -2.1255 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1364 2.1836 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2562 -2.0997 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2275 2.1971 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2911 0.0586 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 27 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 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
4.2 InChl
InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m1/s1
4.3 InChlKey
CANZBRDGRHNSGZ-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)O)NC(=O)OCC1=CC=CC=C1
4.5 lsomeric SMILES
CC(C)[C@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
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
