3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.1449 3.5730 1.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 4.1275 -0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 -1.6198 1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9683 -3.1839 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5822 -3.6530 1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -0.2365 -2.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4609 0.0717 1.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 -0.4526 -1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 2.4277 -0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1447 2.6560 -0.0370 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2257 1.0551 0.5258 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8598 1.5360 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2413 -0.0658 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 0.1688 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 3.5711 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 4.0097 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 0.6480 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 -1.3603 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 -0.8947 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.5437 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 0.3880 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -2.4061 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 -2.1749 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 0.0161 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4728 0.1718 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 -0.0920 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0522 -2.1040 2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 -3.9433 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 -1.5791 -3.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 -1.1981 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 2.4348 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4663 2.6036 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 1.1899 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 1.5930 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 1.6562 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 4.5485 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 3.4192 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1318 4.8442 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 4.0985 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3255 -0.7180 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 0.7516 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6427 0.4622 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 4.2891 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 4.9867 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3409 -4.2356 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 -1.8214 3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8535 -1.6629 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 -3.1899 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0122 -3.3060 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6009 -4.7306 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -4.4101 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9991 -0.5532 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 -2.2644 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -1.6271 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 -1.8799 -3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -1.9622 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -1.4858 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4602 -1.1181 2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 43 1 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 22 1 0 0 0 0
5 45 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1
4.3 InChlKey
ZDVZKBOFCHOPLM-SUNYJGFJSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
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 |
| 关黄柏 |
Phellodendri Amurensis Cortex |
- |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
| 绵头雪莲花 |
Lanatchead Saussurea Equivalent plant: Saussurea m |
Saussurea laniceps |
| 云芝 |
Coriolus versicolor |
Polysaccharidum Versicolor |
7. 相关靶点
8. 相关疾病
