3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
5.2499 -1.1732 0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 0.4481 -2.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 0.7643 2.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 2.4751 -0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 0.6115 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 0.2407 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 0.3998 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0252 -0.5850 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 -0.3628 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 -0.2038 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 1.2533 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 0.1331 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 0.3665 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 0.8961 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -1.1731 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6572 0.7072 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 -1.9052 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 -0.0248 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8479 -1.3310 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 -1.5368 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -0.6366 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 -0.3808 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 -0.7000 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 1.9754 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 -1.6542 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6737 1.7235 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 -2.9207 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7658 0.4220 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7724 -1.9006 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 0.9065 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 0.5305 3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0924 -0.6586 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3014 -2.2951 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8431 -1.9904 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 7 1 0 0 0 0
3 31 1 0 0 0 0
4 11 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
7 10 2 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 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+
4.3 InChlKey
CUGDOWNTXKLQMD-BQYQJAHWSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O
4.5 lsomeric SMILES
COC1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 云南含笑 |
Yunnan Michelia |
Michelia yunnanensis |
7. 相关靶点
8. 相关疾病
