3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
3.8384 1.4533 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6715 -1.2617 0.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4458 -1.8443 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 0.2535 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 0.1006 -0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0149 -1.5816 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 -1.4236 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 0.6625 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 -1.9534 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1751 -0.8230 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 1.1476 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 0.6582 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 0.5005 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3610 2.6446 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 1.3295 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 0.1374 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 -2.9405 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 -1.5216 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 0.5100 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 -1.3145 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 -2.6589 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 -1.8113 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 -1.9021 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 0.3037 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 1.7476 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 -1.8487 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 -3.0274 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 -1.5372 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -1.0259 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3689 -1.1196 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 2.9947 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 3.0010 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 3.1367 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 2.2671 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 0.7859 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1218 1.5834 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 0.4353 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 -0.4613 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 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 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
4.2 InChl
InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1
4.3 InChlKey
KUFXJZXMWHNCEH-DOMZBBRYSA-N
4.4 Canonical SMILES
CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
4.5 lsomeric SMILES
CC1=C2C[C@@H](CC[C@]2(CCC1=O)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 |
| 灯心草 |
pith of Common Rush |
Medulla Junci |
| 鹅不食草 |
Small Centipeda Herb |
Herba Centipedae |
| 甘松 |
rdostachys Root |
Radix seu Rhizoma rdostachyos |
| 木香 |
Common Aucklandia Root |
Radix Aucklandiae |
| 平贝母 |
Ussuri Fritillary Bulb |
Bulbus Fritillariae Ussuriensis |
7. 相关靶点
8. 相关疾病
