3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.9887 -0.2673 -0.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2767 0.1659 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4432 1.1696 -0.6833 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2211 -0.5966 0.2489 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4872 0.0195 -0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7192 2.2662 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5275 -2.1071 0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2757 0.2693 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -0.2929 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5819 -1.0146 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -2.3327 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 2.4771 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7149 1.4626 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 -3.0958 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 1.8766 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 -0.8254 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 1.4980 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1654 -0.1955 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 0.0287 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 3.1883 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 2.1692 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7226 -2.2763 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 0.6205 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -0.7139 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 0.9439 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8464 -1.2808 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5636 -0.3682 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 0.4064 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 -0.9140 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 -0.9546 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 -3.1803 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6773 -2.5139 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 2.4567 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0183 3.4896 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 -2.9003 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -4.1187 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 -3.0591 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 1.1978 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 2.9235 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 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 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
4.2 InChl
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1
4.3 InChlKey
ITYNGVSTWVVPIC-XVIXHAIJSA-N
4.4 Canonical SMILES
CC1CCC2C1C3C(C3(C)C)CCC2=C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=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 |
| 矮地茶 |
Japanese Ardisia Herb |
Ardisiae japonicae |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 苍耳子 |
fruit of Siberian Cockleblur |
Fructus Xanthii sibirici |
| 常山 |
root of antifebrile Dichroa |
Radix Dichroae |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 川芎 |
Chuanxiong rhizome, Szechuan lovage root |
Radix chuanxiong；Rhizoma Chuanxiong |
| 椿皮 |
Ailanthus bark, Tree of heaven bark |
Cortex Tooe Sinensis |
| 地枫皮 |
Difengpi Bark |
Cortex Illicii |
| 东北刺人参 |
Northeast Spineginseng, Tall Oplopanax |
Oplopanax elatus |
7. 相关靶点
8. 相关疾病
