3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-3.4923 1.0417 -0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -1.0415 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2431 -0.8552 0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 -3.2798 0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 1.2686 -0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 -0.7832 -0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 1.7157 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 3.1401 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 1.7277 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8807 0.9710 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 -2.1330 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3865 -0.2568 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2145 -3.0586 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 -2.2320 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8017 -1.0515 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3609 0.3317 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 0.5500 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 -0.5135 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 1.8062 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9989 -0.3096 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 2.0100 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5418 0.9520 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5128 3.7225 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7449 3.6611 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4878 3.1330 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1323 0.7798 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 2.4660 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8558 1.9937 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7832 1.5934 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1509 0.0400 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6741 0.7217 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2116 -2.4423 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 -0.1824 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3028 -3.0247 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 -4.0958 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 -2.7745 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 -1.7542 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -1.3398 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2459 -1.5099 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 2.6427 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6467 -1.1331 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1339 2.9923 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6118 1.1107 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 16 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenacyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C16H21NO5/c1-11(17-15(20)22-16(2,3)4)14(19)21-10-13(18)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,17,20)/t11-/m0/s1
4.3 InChlKey
BVKQROOXNDXZMB-NSHDSACASA-N
4.4 Canonical SMILES
CC(C(=O)OCC(=O)C1=CC=CC=C1)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H](C(=O)OCC(=O)C1=CC=CC=C1)NC(=O)OC(C)(C)C
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
