3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.1642 0.3796 1.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 2.3449 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 -0.1892 -1.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2341 -1.0998 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 1.5873 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5575 -0.3887 0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 0.4452 0.4116 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8245 -0.0989 1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2607 0.0503 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 -0.0103 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 -0.1597 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 0.0639 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 1.0212 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 -1.3026 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3638 -0.4796 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 0.6392 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3396 0.0010 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9356 -1.6845 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 -0.7137 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7327 -0.5606 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 -0.3160 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 2.9726 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4946 -2.5018 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 1.5366 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8385 -1.1962 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2564 0.2430 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -2.0746 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 -0.6575 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 0.1888 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1241 -2.7523 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 -0.8078 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 2.4647 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 2.4621 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 2.9906 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 4.0034 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0166 -0.6192 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5780 -2.6268 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2032 -2.9813 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0395 -2.9834 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 10 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 20 2 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7,12,18,20H,8H2,1-2H3
4.3 InChlKey
ILOKNKKFXJKHMB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)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
