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
-1.3313 1.6303 -0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 -1.0098 -1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -1.3301 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 3.4352 1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 -0.8348 -0.3908 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4965 -1.7398 0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 -0.6823 0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5108 0.7545 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 -1.1618 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 -2.2347 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 -1.1763 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0990 -1.1473 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 -0.3528 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6310 -1.0169 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 0.6304 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6204 -0.0337 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1428 -1.2221 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 0.7898 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 2.9523 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 3.7499 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 -1.3296 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6334 0.8246 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 1.0646 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 -2.6236 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0508 -3.0838 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 -0.6737 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 -1.7936 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.4672 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 -1.6510 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1342 1.2714 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2497 0.0909 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7772 -1.8187 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0484 -1.6916 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3810 -0.2125 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 1.5553 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 3.6505 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 4.8055 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1030 3.4082 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 9 2 0 0 0 0
3 12 2 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl] acetate
4.2 InChl
InChI=1S/C14H18N2O4/c1-10(17)16-13(9-20-11(2)18)14(19)15-8-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3,(H,15,19)(H,16,17)/t13-/m1/s1
4.3 InChlKey
KQGUKRMTHAVMFN-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(=O)NC(COC(=O)C)C(=O)NCC1=CC=CC=C1
4.5 lsomeric SMILES
CC(=O)N[C@H](COC(=O)C)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
