3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.4055 1.4341 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2544 0.3088 -0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 -0.9929 0.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4208 0.6680 0.5527 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7339 -1.1454 -0.4694 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7692 0.9106 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6589 -0.1751 -1.3454 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1126 -0.6413 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 -1.8993 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -0.4185 0.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3020 -1.4653 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 1.1907 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 0.7322 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1941 -1.6040 2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 0.7403 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 2.3257 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 0.0315 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 -2.1971 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1587 0.2036 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1877 -1.4779 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 0.1544 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 -1.9713 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 -2.9345 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6256 -1.2125 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 -2.2296 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 -1.3459 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 0.8076 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 2.2844 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4713 1.6300 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 0.4029 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 -1.2798 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 -2.6957 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 -1.3918 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 0.6184 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -0.0843 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 1.6319 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 3.1090 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 2.5384 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 2.4050 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 2.3888 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 0.9309 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 -0.7643 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 0.5840 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 40 1 0 0 0 0
2 17 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 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
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,6S,7S,8S)-6-(hydroxymethyl)-2,2,8-trimethyltricyclo[5.3.1.03,8]undecan-3-ol
4.2 InChl
InChI=1S/C15H26O2/c1-13(2)11-5-6-14(3)12(8-11)10(9-16)4-7-15(13,14)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14+,15+/m1/s1
4.3 InChlKey
RTSORXBIZDRAMP-MUGBGTHKSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]3C[C@H]1[C@H](CC[C@@]2(C3(C)C)O)CO
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
