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
3.7588 2.9378 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2916 -2.1235 -0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 -0.2202 -0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8838 -0.8496 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3494 0.5695 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8093 -1.8728 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0090 0.7763 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 -1.5853 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 0.0220 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 -1.0812 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 1.3749 0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2442 1.6614 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3594 -0.4675 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 1.4712 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 0.6460 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0857 -1.2188 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7167 0.8424 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 -0.4332 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 0.8196 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1898 -0.6499 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8208 1.4113 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5573 0.6650 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4855 -1.3688 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1441 -0.1160 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3151 -1.2104 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 -0.9765 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 1.3146 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2270 0.7661 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1457 -2.8844 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6480 -1.8572 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 1.7932 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 0.7368 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -1.7455 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 -2.3120 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 -0.0350 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 -0.7806 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0806 -0.6978 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 -2.1581 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2493 2.2007 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 1.7122 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 0.6163 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 2.3897 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 1.4923 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8069 -2.2429 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 1.4313 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 3.6021 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8447 -0.5652 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 1.6589 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7629 -1.2306 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1083 2.4345 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4171 1.1079 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6085 -2.2169 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7866 0.0121 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2664 -2.8120 0.3914 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-[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
4.3 InChlKey
WVZSEUPGUDIELE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O
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
