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
-2.4375 -2.4106 2.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 3.0208 -1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4530 2.0516 0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 1.2444 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9657 1.0450 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 -2.5074 -0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1782 -0.9891 -1.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5267 -2.7519 0.5706 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3235 -0.2012 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7486 -1.9942 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0640 -0.6789 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 -3.1680 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 -0.4402 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 -4.2393 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6529 1.0536 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 0.0828 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 0.1581 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 -0.5436 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 1.8099 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 1.3237 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6906 0.6598 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4978 -0.0419 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 0.5598 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 4.1585 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 2.6497 1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8827 0.1487 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 -2.9858 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 -0.8743 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -2.3592 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 -4.2575 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 -2.8241 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 -2.9464 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 -4.6803 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 -4.7998 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -4.3825 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 1.4426 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 -0.2837 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6440 0.2381 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 -1.0121 -2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 -0.1232 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 1.5595 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5636 4.2787 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 5.0459 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 4.0647 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6306 2.8848 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 3.1918 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 2.9661 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -0.7085 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4914 -0.1938 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8202 0.6838 0.8027 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
(2S,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-XAAFQQQXSA-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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 华中五味子 |
Orange Magnoliavine |
Schisandra sphenanthera |
| 翼梗五味子 |
Henry Magnoliavine |
Schisandra henryi |
7. 相关靶点
8. 相关疾病
