3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.9372 -0.7662 -0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 -2.3765 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -2.2110 1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8375 -2.2001 -1.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7871 -0.0579 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 -2.1627 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8433 3.2473 -0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4097 3.2828 0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9622 1.9568 -1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 2.1202 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 0.7542 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 0.9406 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 -0.2047 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 3.6104 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 4.6198 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 -0.1264 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 0.5949 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -1.2880 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 0.9431 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4112 -1.1644 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 -0.4795 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 -1.3954 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 -0.0945 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 -1.1495 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 -1.9708 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 -1.9410 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3559 -0.6691 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4914 -1.8124 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 4.0518 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 3.2470 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 1.6838 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 2.1966 -2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4747 1.8183 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0521 2.4443 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 2.9360 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 4.6299 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 3.5795 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 4.7104 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 5.4654 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 4.7082 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5893 1.3063 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 1.7708 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6301 -1.8045 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 -2.7798 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -2.8052 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7554 -1.9510 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 -0.9775 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1576 -2.7280 3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1038 -1.7337 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 -0.1681 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4430 -0.5690 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4830 -1.6905 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2030 -0.9062 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 -2.6376 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
23 24 2 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol
4.2 InChl
InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1
4.3 InChlKey
OGJPBGDUYKEQLA-NWDGAFQWSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)O)OC)OCO3
4.5 lsomeric SMILES
C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)O)OC)OCO3
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 |
| 北五味子 |
Schisandrae Chinensis Fructus |
- |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病
