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
-3.0825 1.8560 -1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9670 -2.8240 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 1.7596 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9470 0.9923 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -0.0368 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 2.2566 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 0.5700 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 2.7875 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 2.2974 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 0.4112 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 1.3312 0.9889 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6468 0.7812 -0.3773 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9705 -0.4789 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 1.9951 1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8057 -0.1857 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1123 0.0668 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 -1.8348 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 -1.5435 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 0.3094 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9936 -0.7584 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5749 -2.6600 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7248 -2.1217 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6160 -2.4348 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1659 -0.5817 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9251 -1.9539 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 1.2807 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 -0.8950 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 -0.4204 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 3.0354 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 2.0422 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 -0.2185 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 0.8124 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5820 3.1420 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 3.6540 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 2.5749 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 3.2248 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 -0.1356 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6016 1.2211 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8557 0.4759 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 0.2817 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7850 2.7886 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9251 2.4523 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0644 1.2713 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.1277 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 -2.2684 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 2.3809 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -1.9263 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3156 1.3718 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8887 -0.3394 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3668 -3.7219 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4111 -2.7643 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -3.5013 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1835 -0.2014 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 -3.7309 0.0714 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-[(1S,2R)-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+/m1/s1
4.3 InChlKey
WVZSEUPGUDIELE-VGSWGCGISA-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
