3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-2.7797 -1.5721 0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3239 0.8350 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 1.3682 -0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 -0.9751 0.4158 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3829 0.1272 -0.2617 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7965 -2.0304 -0.4014 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7212 -1.3743 -0.1653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9895 0.4143 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4504 0.6004 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 -2.3165 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 0.9843 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -0.7326 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 1.4084 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -3.3560 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 0.7574 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5878 0.5228 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 2.4570 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6906 2.8819 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6861 -1.3382 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 0.2767 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6559 -1.6787 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 -1.7063 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 0.0385 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 1.6378 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9076 -3.3306 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 -2.3501 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 -1.0684 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 -1.1868 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 -3.2409 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 -3.7501 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 -4.1116 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 -0.4754 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 0.5371 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 1.1835 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5574 2.6158 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 3.0316 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 2.9295 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0230 -2.5133 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 3.3539 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 3.2040 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 3.2653 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 -0.0165 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 15 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
4.2 InChl
InChI=1S/C15H24O3/c1-8-5-14(17)12(15(3,4)18)6-11-9(2)13(16)7-10(8)11/h8,10,12,14,17-18H,5-7H2,1-4H3/t8-,10+,12-,14+/m0/s1
4.3 InChlKey
ZLDODTPRRLQGHP-LGYCOIBBSA-N
4.4 Canonical SMILES
CC1CC(C(CC2=C(C(=O)CC12)C)C(C)(C)O)O
4.5 lsomeric SMILES
C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O)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 |
| 华南鹤虱 |
Japanese Hedgeparsley |
Torilis japonica |
7. 相关靶点
8. 相关疾病
