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
-3.9850 2.1609 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 -0.3518 2.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0984 0.5119 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 -2.6142 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 1.9022 -0.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 -0.9695 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 -0.5211 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 0.3596 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 0.8611 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 -1.4931 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -1.7970 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 -1.3972 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -0.0430 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 0.0335 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -0.7444 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 -0.2117 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 -1.2956 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 0.7762 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4146 0.6075 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 1.1014 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 3.1242 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 1.0292 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -2.5773 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 -2.8352 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 0.3375 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 -0.5935 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3997 -1.9510 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 1.1579 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8133 0.8574 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 -0.9488 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6988 -0.2006 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 2.9069 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9455 3.1423 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 4.1090 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4062 2.1518 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 12 2 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
10 23 1 0 0 0 0
11 17 2 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 25 1 0 0 0 0
16 19 2 0 0 0 0
16 26 1 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 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+
4.3 InChlKey
BWFSBUVPIAIXKJ-QHHAFSJGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=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 |
| 阿比西尼亚刺桐 |
Abyssinia Coralbean |
Erythrina abyssinica |
| 地下车轴草 |
Subterranean Clover |
Trifolium subterraneum |
| 灌木状车轴草 |
Shrubby Clover |
Trifolium fruticosa |
7. 相关靶点
8. 相关疾病
