3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.5263 1.1724 0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7988 -2.6416 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 0.0101 -0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8301 1.2956 -0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0539 -0.1444 0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7124 -0.9009 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 1.9622 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 0.4704 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -0.7052 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 1.2020 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 0.2133 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 -1.1974 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -0.9083 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0029 2.0700 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3422 3.3759 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 -0.4606 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 -1.8697 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 -0.9567 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -1.9870 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7530 1.8816 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 -0.0625 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 -1.8345 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4755 -1.1695 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6684 1.1843 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -0.3777 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 -1.5847 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 2.1955 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1354 0.6722 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 0.4805 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8760 1.1483 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -0.3678 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -1.9428 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 -1.3484 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 -0.2180 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0203 1.0914 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 2.5705 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 2.6361 2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 3.8479 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 4.0165 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 3.3625 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 -1.3062 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9356 0.2437 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -2.1527 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4404 -2.7964 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5163 -1.4929 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 -0.0973 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1866 -1.5597 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 -2.7312 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 -3.3274 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 19 1 0 0 0 0
2 49 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,4R,5R)-1-cyclohexyl-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
4.2 InChl
InChI=1S/C17H30O2/c1-16(2)15-8-10-17(19-16,12-13(15)9-11-18)14-6-4-3-5-7-14/h13-15,18H,3-12H2,1-2H3/t13-,15-,17+/m1/s1
4.3 InChlKey
BINBOAHRFOFMQZ-UNEWFSDZSA-N
4.4 Canonical SMILES
CC1([C@@H]2CC[C@](O1)(C[C@H]2CCO)C3CCCCC3)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
