3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.2147 -0.7810 -0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 2.9474 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 1.8601 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4632 -2.8803 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -0.3211 -2.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -0.4072 2.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5034 0.3346 0.3888 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0766 1.6421 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 0.0874 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 0.6052 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4032 1.8377 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 -0.6358 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 0.6775 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 -0.0477 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -0.0043 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 -1.8071 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3584 -0.4981 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 -1.7372 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -0.2311 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -0.2746 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 -0.3664 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 0.3768 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 1.6438 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 2.4884 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 0.0234 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8818 0.0881 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 -2.7748 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 -0.4427 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 -0.5434 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6564 2.6014 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -2.6473 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 -0.2034 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 -0.3163 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 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 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O6/c16-8-1-7(2-9(17)3-8)13-6-12(20)15-11(19)4-10(18)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1
4.3 InChlKey
AYHOUUNTAVCXBN-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=CC(=C3)O)O
4.5 lsomeric SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=CC(=C3)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 |
| 降香 |
Odoriferous Rosewood |
Lignum Dalbergiae odoriferae Rosewood |
7. 相关靶点
8. 相关疾病
