3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
0.0520 -2.3064 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 1.3347 2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 -1.0147 -2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1846 3.1142 0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 -2.5320 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 0.2206 1.9223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 -0.0190 0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6474 0.5040 -0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9729 0.8926 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7476 -0.6038 0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8375 -1.4558 -0.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3830 0.1747 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 0.0643 1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 1.0554 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 -0.9947 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2234 -2.0888 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 -1.1893 -0.9510 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9469 1.9622 0.9917 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1783 0.2969 -1.6598 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1472 1.3438 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3127 -1.8812 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9205 0.1008 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 0.6720 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3204 1.1011 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -0.0745 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 1.3229 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 1.3593 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 1.3536 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 -1.4905 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 -0.7169 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 -0.0058 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1449 1.9829 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 0.3466 -2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 -1.3509 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -1.8047 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1623 -3.0528 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5290 -2.3379 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 -1.6978 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 2.3508 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9367 0.1302 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 1.3736 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 2.3479 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4926 2.0537 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9023 1.3302 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2970 0.6294 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 0.8557 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0525 -0.6123 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -0.6758 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -1.8945 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 2.8708 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5484 1.6913 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2857 1.5049 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 49 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
22 23 1 0 0 0 0
23 26 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,6S,8R,9R,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
4.2 InChl
InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1
4.3 InChlKey
MQOJPNKACWKUGI-CDKPERABSA-N
4.4 Canonical SMILES
CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C
4.5 lsomeric SMILES
CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)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 |
| 毛叶香茶菜 |
Japanese Rabdosia |
Isodon japonica [Syn. Rabdosia japonica ] |
| 山地香茶菜 |
Montane Rabdosia |
Isodon oresbia |
| 西黄草 |
Serrate Rabdosia Equivalent plant: Isodon lophanth |
Rabdosia serra |
7. 相关靶点
8. 相关疾病
