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
3.6446 -2.0692 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 2.1262 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 -1.9168 -1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0293 -1.3450 0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3497 1.4033 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4426 -0.0356 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -0.7100 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 -0.1989 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 -0.7930 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4007 1.3426 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7687 0.0212 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -0.7555 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0982 -0.1263 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 1.4129 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5650 2.0735 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 -1.0440 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 1.1804 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 -0.5097 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 0.8697 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 1.7146 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3642 -2.6404 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5147 1.8952 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6892 -0.4989 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -1.7497 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 0.8385 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5801 -2.1215 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 3.1570 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 1.8783 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 2.7913 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 -2.3409 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1264 -2.3416 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 -3.7290 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6062 1.5098 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8217 -0.8062 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2687 2.3707 0.5627 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 14 1 0 0 0 0
2 33 1 0 0 0 0
3 9 2 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+
4.3 InChlKey
JVGNTXGHBHMJDO-QHHAFSJGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)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 |
| 降真香 |
Odorate Rosewood Equivalent plant: Dalbergia sisso |
Dalbergia odorifera |
| 苏木 |
Sappan Caesalpinia |
Caesalpinia sappan |
7. 相关靶点
8. 相关疾病
