3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
1.8994 1.5321 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2685 -1.9276 0.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3688 -1.4858 -1.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3078 2.4297 -1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3434 0.0333 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 0.4139 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -0.4405 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 0.3577 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -0.5889 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 0.6170 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5481 1.3714 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2087 -0.7717 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 1.4339 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 -1.3430 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 0.7785 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5995 -0.8251 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 1.3805 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0066 -0.1215 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 -1.1798 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 0.2511 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6901 -1.9150 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 2.1484 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 -1.6153 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 2.3157 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 -2.1731 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 1.6024 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 -1.8858 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 0.2698 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 3.1240 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8179 -0.6761 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1400 -1.1233 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0027 -1.8618 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 -2.8683 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
10 15 1 0 0 0 0
11 22 1 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 19 2 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
19 27 1 0 0 0 0
20 28 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
7-hydroxy-3-(3-hydroxy-5-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c1-20-12-5-9(4-11(18)6-12)14-8-21-15-7-10(17)2-3-13(15)16(14)19/h2-8,17-18H,1H3
4.3 InChlKey
CJAXVEMKKDGDQM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O
4.5 lsomeric SMILES
-
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 |
| 降香 |
Odoriferous Rosewood |
Lignum Dalbergiae odoriferae Rosewood |
7. 相关靶点
8. 相关疾病
