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
-0.0822 3.2035 -2.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 4.5013 1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 -1.8752 -1.1669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2787 -2.6992 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -3.6208 -0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0291 -0.1074 2.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 -0.6837 -1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9397 -0.8321 1.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3916 2.4361 -0.2273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8918 2.8098 -0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1702 0.9455 -0.6506 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6792 1.9076 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -0.0132 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 0.4466 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4710 3.3703 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 4.2748 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 0.4663 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 -1.3896 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -0.4720 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1553 0.1069 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 0.3978 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1559 -2.2915 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2982 -1.8334 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 -0.0388 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4131 -0.3296 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -0.4025 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 -1.9364 -2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 -2.9559 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -1.3364 3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -2.0484 -2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 2.5704 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2551 2.6374 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 0.9092 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 2.1393 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 2.0924 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5377 3.1407 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 4.4212 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 4.9866 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 4.4755 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 -0.1180 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 0.1729 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 0.6708 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 2.5207 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 4.5886 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7773 -4.0966 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8686 -2.7116 -2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 -2.2027 -2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 -0.9765 -3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 -3.6987 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -3.3555 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8834 -2.0410 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4859 -1.0006 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6632 -1.5542 3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 -1.2364 4.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3083 -2.1583 3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 -2.7140 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1824 -2.1846 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 -2.3016 -2.5829 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
(6S,7S,8R)-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+/m1/s1
4.3 InChlKey
ZDVZKBOFCHOPLM-LBTNJELSSA-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
7. 相关靶点
8. 相关疾病
