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
-5.8849 1.2166 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 -1.5222 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1119 -2.1556 0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -2.2766 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3393 2.0265 0.2727 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0933 -0.4639 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 -0.2687 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 -1.2777 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 0.9104 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7632 -1.0483 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 0.6572 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4771 -0.7172 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 -1.0764 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 -0.8480 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 1.4710 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 -0.3701 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 1.0579 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2303 -0.0721 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0515 1.8338 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 1.2689 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3354 1.6543 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0837 -2.3507 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 1.5800 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 -2.1131 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6604 2.5418 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3932 0.6765 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.5271 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1351 -0.5180 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 2.8754 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -0.9775 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 -2.5519 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 2.4585 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3500 0.8232 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3529 2.0397 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0487 1.4763 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 12 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 13 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 9 1 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 15 2 0 0 0 0
9 23 1 0 0 0 0
10 16 2 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
15 25 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 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-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O5/c1-21-16-7-3-10(8-15(16)20)2-6-13(18)12-5-4-11(17)9-14(12)19/h2-9,17,19-20H,1H3/b6-2+
4.3 InChlKey
WGVFVBIJKULVHA-QHHAFSJGSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=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 |
| 狼把草 |
Herba bidentis tripartitae |
- |
7. 相关靶点
8. 相关疾病
