3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
2.5992 0.1779 2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 1.3360 1.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9783 1.1019 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 -2.4273 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1926 -1.0855 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2635 1.6914 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 -0.6311 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 0.0611 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 -0.2925 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 -1.2642 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 -0.7580 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 0.6484 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3724 -0.9835 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7893 0.5328 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 -0.4499 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0635 -0.1704 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8256 -1.0238 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 1.1013 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 -0.3611 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 1.0327 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 1.7639 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2853 -1.3046 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 -2.0139 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 0.5607 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4424 -0.2642 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 -2.1113 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 1.7123 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 2.8503 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 -0.3074 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 1.3113 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3425 1.5468 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9369 -0.4664 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 2.6492 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 29 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 10 2 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+
4.3 InChlKey
GSBNFGRTUCCBTK-DAFODLJHSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)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 |
| 鬼针草 |
all-grass of Spanishneedles |
Herba Bidentis |
7. 相关靶点
8. 相关疾病
