3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-5.7050 0.7514 -1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9049 3.4297 -0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5941 3.3279 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8831 1.1013 -1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 -0.1558 -0.1370 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5556 -0.1370 -0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3146 -1.5229 -0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9267 0.1024 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 -1.3982 0.4045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8293 -0.1663 -0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3170 1.0490 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 -1.3858 0.2944 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2075 1.1245 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 -2.5882 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 1.0786 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -0.3908 0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5539 -2.6743 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 -2.5406 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -1.9222 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 -1.3664 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 -0.1392 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6723 -1.4260 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3630 0.3849 -0.7068 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2996 1.6642 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7676 0.0308 -0.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8781 -1.4125 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 1.8892 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7791 -1.4720 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9336 2.8752 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9762 0.3891 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4197 0.2206 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0281 0.7534 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3867 0.3488 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8396 0.1773 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2524 -1.8680 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9504 -0.6622 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 1.0988 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 1.0864 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 1.9841 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 -1.3913 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 1.3983 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 1.9717 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 -2.3590 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6620 -3.5652 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 0.8122 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5075 1.8917 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 -0.1143 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 -3.5288 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -2.8838 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 -3.4154 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -2.8954 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 -2.3036 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 -2.2145 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 -1.1637 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -0.6250 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 -2.3386 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 -1.0211 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1720 0.7362 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 -0.0897 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 0.1297 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1188 0.9766 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 1.9900 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 -1.0353 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8612 -0.5524 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9051 -2.3234 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8114 -1.3659 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 2.4701 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3284 2.2268 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 2.1963 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7548 -1.4982 -2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -1.5066 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7054 1.4221 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4022 -0.2747 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2985 4.2218 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6726 -0.0166 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3854 1.1092 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0013 -0.1050 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2746 -0.6082 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 32 1 0 0 0 0
2 29 1 0 0 0 0
2 74 1 0 0 0 0
3 29 2 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 24 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 26 1 0 0 0 0
22 28 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
24 29 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 33 2 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
4.2 InChl
InChI=1S/C30H44O4/c1-18(2)21-8-10-24-28(6)13-11-22(20(4)23-9-7-19(3)26(33)34-23)27(28,5)15-16-30(24)17-29(21,30)14-12-25(31)32/h7,20-24H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23+,24-,27+,28-,29+,30-/m0/s1
4.3 InChlKey
RRSQKAFYPICCAZ-PTWMZBRVSA-N
4.4 Canonical SMILES
CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC(C4(C5)CCC(=O)O)C(=C)C)C)C
4.5 lsomeric SMILES
CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@H]([C@]4(C5)CCC(=O)O)C(=C)C)C)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 |
| 北五味 |
fruit of Chinese Nmagnoliavine |
Fructus Schiandrae |
| 长梗南五味子 |
Longpeduncle Kadsura |
Kadsura peltigera [Syn. Kadsura longipedunculata ] |
| 南五味子 |
Schisandrae Sphentherae Fructus |
- |
| 翼梗五味子 |
Henry Magnoliavine |
Schisandra henryi |
7. 相关靶点
8. 相关疾病
