3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.1845 1.7452 -1.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 -1.9715 -2.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 1.4366 2.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1157 3.0068 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 2.4375 -0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 -0.3851 -0.8457 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4241 -0.6577 -0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3457 0.6160 -0.2911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9062 0.4256 0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1832 -1.9284 -0.7367 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6876 0.3507 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 -1.6611 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3632 -0.6814 -0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6250 -0.4042 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 0.4484 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 -2.0317 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 0.7828 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 -2.4942 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2646 -1.6857 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 1.8914 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 -0.0308 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6576 -0.7823 2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7409 0.4364 1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 1.2125 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -0.0757 2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 -0.8806 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 1.1814 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6401 -2.8264 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 0.0160 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2960 1.2665 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6293 -1.3711 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1669 -2.2993 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 -0.7972 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 0.6170 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -0.0454 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 -2.5013 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -2.7019 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 -2.8968 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 -3.3609 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 -2.3218 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1450 -1.4263 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 -1.5924 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -1.1405 3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 0.0821 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3409 1.3814 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 -0.1039 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5630 0.6670 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6816 0.6240 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6371 -2.8207 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -0.6656 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6672 0.4683 3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 49 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
21 25 2 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,1'R,5R,6S,7R,9S)-7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde
4.2 InChl
InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13-,14-,15+,19+,20+/m1/s1
4.3 InChlKey
KIJKAQHLSSAHOL-HZWIUQJVSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
4.5 lsomeric SMILES
CC1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)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 |
| 毛果香茶菜 |
Hairyfruit Rabdosia |
Isodon trichocarpa |
| 山地香茶菜 |
Montane Rabdosia |
Isodon oresbia |
7. 相关靶点
8. 相关疾病
