3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-0.1256 -0.4295 -1.5513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 3.0814 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 -0.4722 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9011 0.7433 0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3797 -0.4146 0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1972 2.1272 0.1656 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0550 0.9516 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 2.0810 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 0.7200 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 -1.8042 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 -1.5147 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8211 -0.6803 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 -1.7166 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 2.6605 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 -1.4995 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6395 -1.3393 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 -2.4941 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0968 0.6146 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 -0.5473 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 1.0103 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 1.1755 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 3.0427 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 1.9665 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0154 1.2095 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 1.3006 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4313 -2.6010 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4483 -2.1053 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -2.4977 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9178 -0.6677 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 -0.9381 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 3.6155 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0108 2.8880 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5015 1.9807 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 -0.9907 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 3.2023 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 -0.6691 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1865 -2.4185 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4067 -1.4591 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 -0.3353 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 -1.9587 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8477 -1.7403 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 -3.2305 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 -2.4135 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 34 1 0 0 0 0
2 6 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,4aR,8aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol
4.2 InChl
InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+/m0/s1
4.3 InChlKey
AHNGXHRYFGQWSL-BYNSBNAKSA-N
4.4 Canonical SMILES
CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@@]([C@H]2[C@]1(CC(=C)CC2)O)(C)O
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 |
| 白鲳 |
Drug Sweetflag |
Acorus calamus |
| 菖蒲 |
rhizome of Grassleaf sweetflag. |
Rhizoma Acori graminei |
| 杭白芷 |
Taiwan Angelica Equivalent plant: Angelica dahuric |
Angelica taiwaniana |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 葡萄 |
Rose Apple |
Fructus Syzygii |
| 石菖蒲 |
Grassleaf Sweetflag Rhizome |
Rhizoma Acori Talarinowii |
| 羽叶丁香 |
Pinnateleaf Lilac |
Syringa pinnafolia |
7. 相关靶点
8. 相关疾病
