3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
4.4068 1.8092 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1418 -3.8519 -0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 1.6166 -0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7191 0.7821 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 0.9205 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 1.6893 -1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 0.6972 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 1.4401 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 1.4260 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 1.1041 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 1.7635 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8001 1.4984 0.5662 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9764 -0.0485 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9781 3.2114 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 0.0633 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5150 -1.0098 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1399 -0.1363 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 -0.2050 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -0.9491 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2301 -2.0784 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8549 -1.2050 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4000 -2.1760 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -1.5280 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0081 -2.2720 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 -2.5615 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 -0.2539 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1936 1.9166 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 0.1894 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 1.5143 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2298 2.7427 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 0.8579 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 -0.3483 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 0.4320 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1008 2.1531 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 0.3959 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 2.0769 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6261 1.3327 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3683 2.0108 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8916 1.1401 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 2.1764 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 3.3825 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 3.4534 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 3.9202 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -0.9450 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 0.6180 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3481 1.5693 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 0.5912 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 -0.7436 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6541 -2.8347 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9891 -1.2800 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9571 -3.0078 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 -1.7402 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -3.0727 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 -3.8669 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 46 1 0 0 0 0
2 25 1 0 0 0 0
2 54 1 0 0 0 0
3 7 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 6 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
17 21 2 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
19 24 2 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
4.2 InChl
InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
4.3 InChlKey
WVZSEUPGUDIELE-HTAPYJJXSA-N
4.4 Canonical SMILES
CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O
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
