3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
5.4725 0.8983 -0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 -2.5634 0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7222 -0.7636 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 0.5584 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -1.5460 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2778 -0.1742 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3734 -1.3611 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2341 0.3500 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 1.1209 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -0.9834 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 -0.9528 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8026 -0.4593 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 1.2111 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4813 -0.8127 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4139 1.9580 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 -0.0659 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 1.3194 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 2.2663 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 1.1800 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 -2.5841 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 2.1592 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 -1.5885 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 -2.0110 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6310 0.5765 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 1.7495 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 -1.8915 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3894 3.0362 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5885 -0.5629 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5284 1.9007 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 2.4129 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0123 2.9255 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 2.5372 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 7 2 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 10 2 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 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 2 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3/b12-7+
4.3 InChlKey
KJHHAPASNNVTSN-KPKJPENVSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C(=O)/C=C/C2=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
