3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
0.7266 1.0208 2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 -1.6964 -0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 -2.0462 1.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 1.1670 -1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -0.1205 0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 -0.1927 1.1988 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6369 1.1144 0.5872 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3857 -0.0472 -0.0837 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8153 1.1795 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -1.3828 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7606 0.4666 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1616 1.9511 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0977 0.5272 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 2.0118 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 0.4960 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4665 1.3000 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 -2.9136 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 0.2810 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -3.1159 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 2.0571 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 0.0615 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 -0.6234 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -0.1405 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 2.5064 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 1.7538 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 2.6126 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5050 1.3551 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -3.7527 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 -2.8536 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2831 -0.7738 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 0.5756 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 0.8882 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 -0.1510 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 -0.7570 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 -3.1606 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 -4.0398 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -2.2753 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 25 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 10 2 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2R,3R)-2-acetamido-3-(3-aminophenyl)-3-hydroxypropanoate
4.2 InChl
InChI=1S/C13H18N2O4/c1-3-19-13(18)11(15-8(2)16)12(17)9-5-4-6-10(14)7-9/h4-7,11-12,17H,3,14H2,1-2H3,(H,15,16)/t11-,12-/m1/s1
4.3 InChlKey
KORALONGOVHBBY-VXGBXAGGSA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H]([C@@H](C1=CC(=CC=C1)N)O)NC(=O)C
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
