3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
5.6403 -0.4020 -0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6526 -0.6365 -1.0721 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3812 0.7087 -0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2711 -0.6454 0.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1874 -0.7238 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 -1.8706 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4918 0.6309 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 -1.8298 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 0.7847 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 1.9122 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 1.5274 1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0906 0.9050 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4570 0.9881 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 -0.0279 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 0.1286 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 -1.4497 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2142 -0.6855 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2810 -0.6602 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5684 -1.6696 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6879 0.1029 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2991 -1.8915 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 -2.7857 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9578 -2.7656 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 -1.6921 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 -0.0528 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 1.6758 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 2.8426 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 1.7749 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 2.0764 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 2.4304 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 1.3742 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 0.0885 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9747 1.8258 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 1.9962 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 -0.4155 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 1.1770 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 -1.8875 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 -1.5692 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 -2.0491 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6266 0.1123 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 2 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-methyl-5-[(1S,2S,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
4.2 InChl
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15-/m1/s1
4.3 InChlKey
OJYKYCDSGQGTRJ-INLOORNJSA-N
4.4 Canonical SMILES
CC(=CCCC1(C2CCC(C2)C1=C)C)CO
4.5 lsomeric SMILES
C/C(=C\CC[C@]1([C@H]2CC[C@H](C2)C1=C)C)/CO
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 |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 枸骨叶 |
Folium Ilicis Cornutae |
- |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 墓头回 |
Et Radix Patriniae Rhizoma |
- |
| 砂仁 |
Villous Amomum Fruit |
Fructus Amomi |
| 缩砂仁 |
Villous Amomum Fruit |
Fructus Amomi |
| 檀香 |
Sandalwood |
Lignum Santaii Albi |
| 甜地丁 |
Manyflower Gueldenstaedtid Herb |
Herba Gueldenstaedtiae Multiflorae |
| 乌敛莓 |
Cayratiae Japonicae Herba |
- |
| 乌药 |
Combined Spicebush Root |
Radix Linderae |
7. 相关靶点
8. 相关疾病
