3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
3.0010 -0.9652 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 1.3444 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 -0.2437 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 0.0081 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4007 -0.3693 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 -0.3605 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 -0.7286 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -0.6119 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 -0.6030 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 1.3192 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4081 -1.0599 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 1.5621 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7817 -0.8168 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 -0.1904 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2580 0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 0.1982 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 1.0231 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9215 -0.2810 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -0.2653 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -0.7093 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 -0.6934 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 2.1633 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 -2.0881 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 2.5829 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4805 -1.6482 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 -0.7844 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4491 -0.8030 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3274 0.6834 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 1.6358 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2169 0.7112 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9992 1.6540 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-phenylphenyl) propanoate
4.2 InChl
InChI=1S/C15H14O2/c1-2-15(16)17-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3
4.3 InChlKey
UEKKNMHEJIWKDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)OC1=CC=C(C=C1)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
