3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
1.4202 -1.5040 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9130 -0.7578 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 -3.6838 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 -2.8871 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 1.1196 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 -2.0566 -0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -3.2193 -0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4894 -4.1318 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -2.8473 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2391 -0.5451 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 0.8433 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 -1.0709 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3723 -1.9872 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 1.1010 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 0.4376 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 1.9026 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3407 1.0752 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 0.3351 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2875 2.4874 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8383 3.1933 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7501 2.3663 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4989 3.4253 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5837 0.9553 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 3.1076 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6822 2.3414 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 -3.7478 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 -3.6282 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1234 -5.0370 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 -4.4374 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 -1.2412 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 -0.6762 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9215 -1.2841 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 -1.5279 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1862 -1.3635 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9130 1.7349 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5402 0.2588 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 -0.7455 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 3.1052 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 4.0181 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2639 2.5472 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8174 4.4304 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4781 0.3594 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 4.1870 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6529 2.8244 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 9 2 0 0 0 0
4 13 2 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenacyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
4.2 InChl
InChI=1S/C19H19NO5/c1-14(20-19(23)25-12-15-8-4-2-5-9-15)18(22)24-13-17(21)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,20,23)/t14-/m0/s1
4.3 InChlKey
MUNLGCDPQMBTPW-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C(=O)OCC(=O)C1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
C[C@@H](C(=O)OCC(=O)C1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
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
