3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.8713 3.1346 -2.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 4.1532 1.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 -2.1154 0.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 -3.2918 -1.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4081 -1.6011 2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9079 -2.4092 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4261 2.1347 -0.2091 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9400 2.8418 -0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2422 0.7245 -0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8326 1.9921 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 -0.0184 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 0.5860 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 2.9825 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 4.2523 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -0.1201 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -1.3223 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -0.1389 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 -0.4796 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2435 -0.5188 -1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -2.0278 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3437 -1.4387 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0323 -1.2508 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3909 -1.2901 -1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 -1.6561 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 -1.9761 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 -1.1464 3.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 2.0184 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 2.9283 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0929 0.8677 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 1.9326 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 2.4696 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 3.9706 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 2.5069 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2456 4.9398 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 4.6937 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5464 -1.8000 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 0.3205 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 -0.1486 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 -0.2403 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 2.4109 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 4.0206 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 -1.5989 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -3.6466 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4102 -2.6062 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9589 -0.9370 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 -2.3030 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2981 -2.5945 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 -1.5730 3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 -1.5141 4.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 -0.0530 3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 40 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 43 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,7S,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m1/s1
4.3 InChlKey
OGFXBIXJCWAUCH-WAWZGNHOSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=C2[C@H]([C@@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)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 |
| 千屈菜 |
Spiked Loosestrife Equivalent plant: Lythrum ancep |
Lythrum salicaria |
| 日本千屈菜 |
Twoedged Loosestrife |
Lythrum anceps |
7. 相关靶点
8. 相关疾病
