3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-2.3779 1.9375 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 2.3486 -1.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 0.0231 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -3.0999 2.0802 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.6713 -0.9136 1.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -2.0492 1.4663 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.6210 0.3590 0.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2382 -1.0318 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 1.4001 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 -2.1489 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 0.7222 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -1.1291 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8391 1.2587 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 -3.4110 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8483 -2.3912 -2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 -3.5321 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0777 0.6435 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 1.7488 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 2.3960 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3973 0.5113 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 1.6164 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4411 0.9975 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 3.7441 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 0.5098 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 -0.2686 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 -4.3239 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4071 -2.4864 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -4.5147 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 0.2663 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 2.2269 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 2.4888 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4323 1.6769 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 0.0326 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 1.9936 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 0.8948 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9190 4.1254 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 3.6711 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1777 4.4692 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 9 2 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
5 6 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
M CHG 2 4 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
4.2 InChl
InChI=1S/C17H15NO5/c1-2-23-17(20)15(16(19)12-8-4-3-5-9-12)13-10-6-7-11-14(13)18(21)22/h3-11,15H,2H2,1H3/t15-/m0/s1
4.3 InChlKey
PFHCPTVVRFNNFH-HNNXBMFYSA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H](C1=CC=CC=C1[N+](=O)[O-])C(=O)C2=CC=CC=C2
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
