3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
3.0925 -0.3780 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9833 0.5718 0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6807 -0.9484 0.1886 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2418 1.1959 -0.3939 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1559 1.2292 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 -1.3397 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4925 0.6082 -0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5024 1.3549 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 -0.2791 -0.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9611 1.7235 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 -1.4970 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7149 -0.6000 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 2.1193 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 -1.5481 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 -2.7201 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 0.5074 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 -1.3477 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 0.7110 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4893 2.2615 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7643 1.5320 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 0.7964 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 2.2830 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 -0.5412 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 2.8158 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 1.3258 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7664 -2.5422 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -1.4503 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 -0.2667 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 -1.1536 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 1.7698 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1807 2.1698 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 3.1409 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 -2.3341 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2648 -1.8644 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 -0.6547 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 -3.4879 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 -2.6962 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1270 -3.0548 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 -0.3936 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 0.4793 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 1.3753 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4191 -1.2645 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 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
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5R,7R,8R)-2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-ol
4.2 InChl
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14-,15+/m1/s1
4.3 InChlKey
UQKRCCOELQIGCU-NUNXZZDCSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]2[C@]13CC[C@](C3)([C@H](C2(C)C)O)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
