3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.5693 -2.8060 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 0.3045 -1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 0.0632 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 2.2334 -0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 0.6937 0.9753 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 -1.1223 0.8468 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6609 -0.6239 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 -2.2861 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7384 -0.0739 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3438 0.0245 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -0.9232 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 1.2827 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 1.8171 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7143 -0.4158 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7474 1.7903 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7283 0.9410 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 1.4113 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 -0.4003 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8640 -1.9101 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -1.5048 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 -1.4424 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3892 0.1523 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1900 -3.0969 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2607 -1.9864 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 0.3861 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 -1.9816 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 1.9561 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4871 2.3687 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 2.4529 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4784 -1.0769 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7585 2.8467 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9810 -2.1264 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 1.3360 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9253 -0.0966 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 0.0354 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7407 -2.2299 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0434 -2.3592 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8127 -2.2995 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 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 11 2 0 0 0 0
9 12 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[(2S)-2-benzyl-3-hydroxypropanoyl]amino]acetate
4.2 InChl
InChI=1S/C14H19NO4/c1-2-19-13(17)9-15-14(18)12(10-16)8-11-6-4-3-5-7-11/h3-7,12,16H,2,8-10H2,1H3,(H,15,18)/t12-/m0/s1
4.3 InChlKey
VDDHFOBXAAWISX-LBPRGKRZSA-N
4.4 Canonical SMILES
CCOC(=O)CNC(=O)C(CC1=CC=CC=C1)CO
4.5 lsomeric SMILES
CCOC(=O)CNC(=O)[C@@H](CC1=CC=CC=C1)CO
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
