3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-3.0714 -1.3733 1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 -0.0026 -1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6228 0.1614 1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2827 0.8346 0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8069 0.5934 -0.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0911 -0.1685 -0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4419 -0.2559 -0.5782 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4306 0.4939 -0.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2258 -1.5518 0.0923 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2837 -1.8159 -0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8491 2.0240 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 -2.2155 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3260 2.0177 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2535 2.6049 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 0.8031 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 0.2057 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7930 -0.2142 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5146 0.1422 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2485 -2.6239 -1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -0.4697 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 -0.0204 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -0.1388 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 0.5680 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8612 0.4015 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 -0.2787 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 -2.2201 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1412 -2.2000 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 2.0516 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 2.7243 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0574 -3.3051 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -2.0240 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 2.3089 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2879 2.4911 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 2.4310 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2178 3.6937 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 -0.1074 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0867 1.5094 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 1.2172 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7696 -0.0137 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8759 1.2925 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 -0.9402 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4892 0.5448 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2685 0.5534 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 -2.3712 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 -2.4559 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -3.6982 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1749 -0.1830 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 -0.2332 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 -1.5606 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 -0.5601 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 0.8574 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5575 0.5438 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 47 1 0 0 0 0
3 17 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 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 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
4.2 InChl
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
4.3 InChlKey
HQLLRHCTVDVUJB-OBHOOXMTSA-N
4.4 Canonical SMILES
CC1CC2C3C(CCCC3(C1(CCC4=COC=C4)O)C)(C(=O)O2)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)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 |
| 臭草 |
Common Rue |
Ruta graveolens |
| 大皂荚 |
Gleditsiae Fructus |
- |
| 独活 |
Doubleteeth Pubescent Angelica Root |
Radix Angelicae Pubescentis |
| 欧夏至草 |
Common Hoarhound |
Marrubium vulgare |
7. 相关靶点
8. 相关疾病
