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
-0.0405 -1.3208 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 2.8351 0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 0.4823 0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6056 -0.5851 0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7991 -1.8353 -0.2492 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4986 -0.0423 -0.9085 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3693 1.7560 0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7937 -0.4844 -0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4907 -0.1938 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 -2.3128 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5929 1.3490 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 -1.4028 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 -2.9913 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 0.7004 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 2.2171 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 1.6109 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 0.2179 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0761 0.5173 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 -0.4383 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 0.5904 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 -1.1013 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 -0.4084 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 -0.6753 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 -3.2778 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 -2.5108 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 1.5801 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 1.8726 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2951 -0.8067 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -2.0377 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3331 -2.6908 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 -3.8203 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 -3.3618 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 1.3010 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 2.4916 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 1.4615 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3956 3.1187 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2714 3.5838 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 1.0463 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 2.1584 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6897 2.3682 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 -0.4479 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7891 -0.3129 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 1.0665 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 37 1 0 0 0 0
3 4 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 9 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 14 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 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 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 16 1 0 0 0 0
14 17 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 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,6S,7S,10R)-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-3-ol
4.2 InChl
InChI=1S/C15H26O2/c1-9(2)10-5-8-15(4)11-6-7-14(3,16)12(11)13(10)17-15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15+/m1/s1
4.3 InChlKey
PEWNHOBTYNZGAR-FSKVPOERSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C3CCC(C3C1O2)(C)O)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@]2([C@H]3CC[C@@]([C@@H]3[C@@H]1O2)(C)O)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
