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
-3.6355 2.0466 -1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -3.5185 1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1483 -2.8565 -0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 -0.4748 -2.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 -0.7591 0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 2.4893 0.1507 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2856 1.1256 0.8867 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9842 2.8769 0.1569 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3333 0.0762 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 1.8000 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 0.3975 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 3.5854 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 0.6169 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 4.2450 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1784 -1.2554 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 -0.5904 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 0.2995 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 0.4781 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -2.2388 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2300 -1.9077 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 -0.1650 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 0.0136 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7347 -0.3077 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 -4.3807 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 -1.8170 -2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0171 0.2209 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 2.3904 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 1.3158 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 2.9036 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 3.7975 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 3.3003 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 4.5160 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8379 5.0559 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 4.3073 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3375 4.4351 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 -1.5397 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3197 -0.3415 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 0.4001 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 0.7249 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -0.0957 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8805 -3.7011 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 -4.0094 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 -4.4677 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -5.3717 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0429 -2.0618 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 -2.5177 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 -1.9061 -3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0943 0.9063 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8020 0.7803 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9737 -0.2946 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 41 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
11 16 2 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 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
(2R,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
4.2 InChl
InChI=1S/C21H24O5/c1-11-12(2)21(23)15-9-16(22)18(25-4)10-14(15)20(11)13-6-7-17(24-3)19(8-13)26-5/h6-12,20,22H,1-5H3/t11-,12-,20-/m1/s1
4.3 InChlKey
DRKPZVVNEGETTG-FKANQGBASA-N
4.4 Canonical SMILES
CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)OC)OC)OC)O)C
4.5 lsomeric SMILES
C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)O)C
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
