3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-2.2060 1.9465 1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 -1.9075 -1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 -1.4194 1.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8870 1.2481 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6260 -0.7881 1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 0.0236 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 0.7584 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 -1.1817 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8325 0.5418 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8866 0.2706 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -1.6693 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -0.9433 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 0.2180 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4562 0.1461 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.5713 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 -0.2262 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 0.3239 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 -0.5643 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 -0.0143 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4046 -0.4584 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 3.1242 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 0.8351 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 -2.6162 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 -0.5037 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 1.1981 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 -0.3018 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9636 0.6671 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3487 -0.9036 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1682 0.0699 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -1.4402 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 3.2892 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 3.0596 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 3.9750 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7913 -2.2685 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 -1.0743 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 30 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 9 2 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 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
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 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 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-9,17-18,20H,1H3/b7-4+
4.3 InChlKey
OWGUBYRKZATRIT-QPJJXVBHSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1C(=O)C=CC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O)O)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 |
| 云南草蔻 |
Yunnan Galangal |
Alpinia blepharocalyx |
7. 相关靶点
8. 相关疾病
