3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.6122 0.9817 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 3.1019 1.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 0.2808 0.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2943 -0.7786 0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7292 0.4250 -0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5977 -1.2809 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 1.0541 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7727 1.5350 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 -0.1636 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 -1.9240 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 0.7684 -2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8245 -3.0448 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 -2.4474 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 1.7310 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 2.2840 0.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2795 1.1938 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 0.8550 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 -1.0312 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 -0.0656 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 -2.0134 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -1.4613 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 -0.4432 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 0.1161 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 -1.7106 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0581 -2.0628 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8224 1.8637 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 1.9605 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 2.3718 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 0.1584 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5241 -0.5536 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 -1.5505 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2176 -0.0335 -2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 0.4756 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 1.6640 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 -3.6117 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 -2.6593 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0256 -3.7617 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 -3.2298 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -2.9190 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -1.6905 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3388 2.5814 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 1.1078 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 2.9374 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 1.6444 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 0.6434 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7944 1.0368 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7698 1.8189 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 -1.4550 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 -0.9379 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 -0.1333 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 0.3619 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8663 -2.9684 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 -2.2182 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -1.4175 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1202 -2.1309 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 2.5491 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 56 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-piperidin-1-ylpropan-2-ol
4.2 InChl
InChI=1S/C18H35NO2/c1-14(2)17-8-7-15(3)11-18(17)21-13-16(20)12-19-9-5-4-6-10-19/h14-18,20H,4-13H2,1-3H3/t15-,16-,17-,18+/m1/s1
4.3 InChlKey
UGFKGDCZWPHAQX-TVFCKZIOSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]([C@H](C1)OC[C@@H](CN2CCCCC2)O)C(C)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
