3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-1.3337 2.3467 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 -0.1300 -1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 -0.5388 1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -1.2223 0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 0.0734 -0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8699 0.0037 0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7027 -0.4515 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 -1.7395 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 1.3336 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -0.7867 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 0.1694 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 -0.8699 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 -0.2053 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 1.0548 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 0.0157 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6995 0.9779 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3731 -0.0313 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 -0.7531 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 -1.9609 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 -2.6943 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 1.2635 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 1.6536 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 -1.4109 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 0.3724 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 0.2383 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 -1.6141 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 1.8037 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 -0.0436 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 2.1258 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5311 1.6674 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3122 -0.4824 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5303 1.0349 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0596 -0.5196 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 29 1 0 0 0 0
2 7 2 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 15 2 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-acetamido-N-benzyl-3-hydroxypropanamide
4.2 InChl
InChI=1S/C12H16N2O3/c1-9(16)14-11(8-15)12(17)13-7-10-5-3-2-4-6-10/h2-6,11,15H,7-8H2,1H3,(H,13,17)(H,14,16)/t11-/m1/s1
4.3 InChlKey
XRKSCJLQKGLSKU-LLVKDONJSA-N
4.4 Canonical SMILES
CC(=O)NC(CO)C(=O)NCC1=CC=CC=C1
4.5 lsomeric SMILES
CC(=O)N[C@H](CO)C(=O)NCC1=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
