3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-2.7255 0.3806 0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 -2.3579 -1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 2.9988 -0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -0.0584 0.7069 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6659 -0.9421 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8582 -0.1390 1.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9119 1.3285 0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8722 -0.8525 0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4282 1.2295 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9683 -1.6332 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8812 1.9506 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 0.3578 2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 0.0697 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 1.7663 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 1.1896 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -2.0545 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 -0.6020 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 -2.6319 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -1.7349 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3052 -0.4955 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 1.9781 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 -1.1632 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 0.9858 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 -0.5167 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 0.9341 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 -0.5026 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 0.4996 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 2.6712 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 0.8111 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 1.9862 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -2.6260 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 -1.7408 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -2.7418 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 -1.1633 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 -0.1671 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5279 0.1286 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 -3.3859 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2743 -3.1850 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 -2.1656 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -2.8219 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aS,2S,2aR,3R,7aS)-2-(2-hydroxypropan-2-yl)-2a,3-dimethyl-1a,2,3,4,5,7a-hexahydronaphtho[2,3-b]oxiren-7-one
4.2 InChl
InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)11-12(18-11)13(14(2,3)17)15(8,9)4/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1
4.3 InChlKey
LLQFXYGDZUUPNX-XANOUDBCSA-N
4.4 Canonical SMILES
CC1CCC=C2C1(C(C3C(C2=O)O3)C(C)(C)O)C
4.5 lsomeric SMILES
C[C@@H]1CCC=C2[C@]1([C@@H]([C@H]3[C@@H](C2=O)O3)C(C)(C)O)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 |
| 冬瓜子 |
Benincasae Semen |
- |
| 甘松 |
rdostachys Root |
Radix seu Rhizoma rdostachyos |
7. 相关靶点
8. 相关疾病
