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
5.6045 1.0855 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 -2.2455 -0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -0.5020 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 -0.2185 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 0.8674 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 -1.3379 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -1.0586 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3507 0.5648 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 1.4008 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 -0.8045 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 -1.0409 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 -0.3552 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 1.1143 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 -0.8093 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3618 1.8879 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5263 -0.0358 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5180 1.3129 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6670 0.1745 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 1.5537 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 -2.4076 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 -2.1269 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4192 2.4676 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9453 -1.5101 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 0.6961 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 1.5904 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3990 -1.8567 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 2.9358 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4265 -0.4832 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4125 1.9147 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7878 -0.5597 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 -0.2990 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5919 0.7592 0.4616 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 11 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 2 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 10 2 0 0 0 0
6 20 1 0 0 0 0
7 12 2 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 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)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+
4.3 InChlKey
XUFXKBJMCRJATM-FMIVXFBMSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C(=O)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
