3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
2.9258 -1.3801 -1.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 1.3179 -0.2122 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5502 -0.1906 0.6726 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3084 0.9774 1.2852 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6079 -0.2518 -0.4053 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9209 0.2926 0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4871 2.1002 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 1.2203 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 0.5042 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8479 -0.9285 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 2.0215 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 -0.9034 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 -0.5446 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 -1.9564 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 -1.8406 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -0.4380 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 -1.0377 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 1.7407 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 -0.6087 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4082 0.8605 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 2.4392 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7296 2.9976 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 1.8535 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 0.6214 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1853 0.0763 3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 1.3459 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 3.0568 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 1.5699 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 2.0582 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -1.4801 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -0.9813 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 -2.7755 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 -2.3756 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 -1.2925 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7671 -2.5541 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0606 -2.4479 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6578 0.2040 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8148 -1.2958 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0837 0.1124 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 -2.0875 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 40 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 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
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 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
(1-methyl-8-propan-2-yl-3-tricyclo[4.4.0.02,7]dec-3-enyl)methanol
4.2 InChl
InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3
4.3 InChlKey
JIXPRNKLOIEGFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C3C1C2C(=CC3)CO)C
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病