3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-1.8983 -1.0285 -1.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 -2.3204 1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 0.3853 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 0.1179 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 -0.5057 -0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7367 0.6051 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5227 -0.6269 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2141 0.4684 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 -0.2797 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 -0.3185 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3720 -1.1988 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 1.1566 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0627 0.8631 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 -0.4448 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4954 1.0393 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7486 -0.9755 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 0.2358 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 1.0864 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 0.1672 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1033 1.5735 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 -1.4455 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 1.6018 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 0.5498 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 0.3076 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -1.3925 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 1.7843 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 1.5904 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4563 -1.0692 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1815 1.5780 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4125 -1.6871 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 1.9932 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -2.8366 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7827 0.6560 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 2.4725 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8979 1.5700 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1919 1.5858 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1
4.3 InChlKey
XRVFNNUXNVWYTI-NSHDSACASA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)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 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 海桐皮 |
bark of Oriental Variegated Coralbean |
Cortex erythrie |
| 红芪 |
Hedysari Radix |
- |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 降香 |
Odoriferous Rosewood |
Lignum Dalbergiae odoriferae Rosewood |
| 栗树皮 |
Chinese Chestnut Bast |
Castanea mollissima |
7. 相关靶点
8. 相关疾病
