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
3.0702 0.6719 2.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6245 -2.3047 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 1.4823 -0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2525 0.9970 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 -0.1275 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 2.3329 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 0.2054 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 2.5843 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 1.7612 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 0.7051 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 0.8741 0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3514 1.0157 0.8865 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4036 -0.2836 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 1.1370 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4926 0.1289 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2456 -1.6499 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3985 0.1661 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7275 0.6912 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3100 -1.2511 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0827 -2.5668 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2355 -0.7505 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0777 -2.1169 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7798 -0.1265 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 -2.0689 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5971 -1.5067 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 1.0771 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9940 -0.3016 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6120 -1.0671 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3192 3.1545 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 2.3405 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 -0.6253 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1253 0.2296 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5261 2.7263 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 3.5214 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 2.8041 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7677 1.6674 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2393 0.3456 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0700 1.6303 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -0.1698 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 2.0673 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7430 2.1553 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 0.4406 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 1.0164 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4811 -2.0149 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5304 1.2278 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 0.6996 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8843 1.7645 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 -1.7114 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9611 -3.6306 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0099 -0.4004 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7297 -2.8305 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7395 0.3172 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 -3.1428 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3223 -3.2292 -0.7899 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,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-VGOFRKELSA-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
