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
-4.9062 -1.0071 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -2.4171 1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 -2.1872 -0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7022 -2.0602 1.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 0.3096 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6178 -1.9741 -0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 3.1835 -0.8896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2122 3.3760 -0.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1431 1.8135 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 2.3217 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6838 0.6465 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 1.1364 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 -0.1948 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 -0.0223 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3712 3.5395 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 4.7821 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 0.3982 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 -1.2514 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6236 1.2264 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4466 -1.0605 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5958 -0.6458 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 -1.4477 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 0.1870 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 -0.9579 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8424 -2.1313 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 -2.1626 -2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 -0.1565 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 -3.2439 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 3.9227 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 3.3258 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 1.5571 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7890 1.9340 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 2.0030 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 2.7594 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5182 2.9361 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 4.5923 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2355 3.3957 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 4.9720 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 5.5512 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4599 4.9028 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7265 1.0185 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 2.1242 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4752 -1.9206 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2338 -3.0165 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 -1.6442 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2167 -3.0956 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6642 -2.0955 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -1.3272 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 -1.2263 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 0.4042 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5030 0.0038 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 -3.8874 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 -3.1589 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 -3.7118 -0.1437 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 20 1 0 0 0 0
3 26 1 0 0 0 0
4 18 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 15 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 16 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 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 35 1 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
16 40 1 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)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
4.2 InChl
InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
4.3 InChlKey
PDDXWOMYBJCSQB-NEPJUHHUSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)O)OCO3
4.5 lsomeric SMILES
C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)OC)O)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 |
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7. 相关靶点
8. 相关疾病
