3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-1.0772 0.5157 -3.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0049 3.1384 1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 0.2662 -0.6165 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2540 -1.2490 0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7127 -0.6960 -1.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5886 -0.6144 -0.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2732 1.0119 0.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1773 -2.2016 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 0.0284 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -1.5547 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 0.2228 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 -2.0141 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 -0.0243 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 2.3957 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2109 0.2807 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 1.1753 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0013 -0.6809 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6846 0.9454 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2565 -1.4978 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 -1.2507 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 1.1473 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 -3.0672 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 -2.6005 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 -1.0094 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 -2.3601 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 0.8322 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 -2.4927 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3960 -1.3573 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 -2.8042 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 -0.7689 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3224 0.7612 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 2.3646 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 2.9352 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 -0.4513 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 1.2151 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 0.6581 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 1.6297 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 2.0068 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 -1.3910 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8402 -1.2447 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 -0.0865 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 0.9200 -3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3241 4.0185 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 42 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 15 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 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
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4R,5R,6R,8S)-8-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-6-bicyclo[3.2.1]octanyl]methanol
4.2 InChl
InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1
4.3 InChlKey
KFSUHYMYSGYWGI-FQKPHLNHSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C(C1C(C2=C)CO)CO)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@]2([C@H]([C@H]1[C@H](C2=C)CO)CO)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
7. 相关靶点
8. 相关疾病
