3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
2.6782 2.1539 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9721 -0.5121 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -2.0593 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 0.6940 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8643 0.1590 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2751 -0.1805 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 0.9851 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 -0.1216 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 -0.6190 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 1.7509 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 -0.8902 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 1.4796 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 0.2846 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -0.2680 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 -0.2465 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 -0.5388 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3392 -0.5174 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6698 -0.8902 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 -0.6636 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1049 -0.7721 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0873 -0.8049 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -1.4650 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 2.7854 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -1.9252 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1183 2.3093 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9185 0.8761 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 0.9033 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 -0.1739 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -0.1356 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8640 -0.6527 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8743 -0.6146 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0857 -0.8746 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5773 -1.2841 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 18 1 0 0 0 0
2 33 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-oxo-4-(4-phenylphenyl)butanoic acid
4.2 InChl
InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
4.3 InChlKey
ZPAKPRAICRBAOD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O
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
