3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.3793 0.5990 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3477 -1.4109 -0.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1174 -1.0585 -0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 1.4234 0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7573 -2.7848 -0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 3.0893 0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7791 0.5838 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 -0.9974 2.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 0.1997 0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 -0.6984 0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7799 0.8225 -0.0093 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7262 -1.3932 -0.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4006 1.2591 0.4900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4047 -0.8163 -0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1912 2.7615 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9236 -1.0111 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -1.2082 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 -0.4106 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 -0.0030 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 -0.8007 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 -0.1982 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7030 2.0036 -2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 0.0495 3.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 -1.0398 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 1.1624 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 -1.3145 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 1.0106 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2792 -1.0666 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 3.0640 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9225 3.3365 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8552 -0.5913 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 1.1333 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 -2.8762 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 2.5670 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 -1.6934 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 -0.2598 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9676 -0.0521 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0198 2.4821 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 2.3203 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 2.3137 -2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4415 -0.2395 4.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 0.1944 3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 0.9840 2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 21 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H20O9/c1-20-7-3-6(4-8(21-2)10(7)16)22-14-13(19)12(18)11(17)9(5-15)23-14/h3-4,9,11-19H,5H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
SWHCKWOYUSDWOF-RGCYKPLRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
| 玳玳花 |
Citrus Aurantium |
- |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
| 红芽大戟 |
Red Knoxia |
Knoxia valerianoides |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
7. 相关靶点
8. 相关疾病
