3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
8.9530 0.9260 0.4079 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3007 -2.8487 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 0.1133 -1.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8936 2.1445 -0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -1.1086 -0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 -1.4380 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -2.5960 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 -0.1056 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 -2.3898 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7152 0.0181 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -1.5989 -0.0288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9066 -0.9495 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 -0.4839 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 0.3171 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 0.3172 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 -0.2839 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9364 0.4813 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1868 1.3427 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 0.7416 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2715 1.5551 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 1.1823 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8604 -0.0723 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7044 1.3334 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2228 0.0786 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2504 -0.7844 -2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6447 0.7815 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2458 3.3269 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 -1.4682 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 -3.5459 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 -2.6882 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 -0.0171 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 0.7429 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 -2.4467 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 -3.2159 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 0.9736 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 0.0877 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 -1.6540 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4584 -1.8140 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 -0.9297 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 0.2951 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 1.2292 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 -2.8604 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2121 -0.9144 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 0.9048 3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 2.3512 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 1.6135 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5416 -0.6231 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0334 1.8798 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9552 -0.3515 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 -1.7576 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2575 -0.3597 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 -0.9278 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9315 3.8521 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3369 3.0756 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 3.9861 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
4.2 InChl
InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
4.3 InChlKey
HXTGXYRHXAGCFP-OAQYLSRUSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1OC)C(C2CCN(CC2)CCC3=CC=C(C=C3)F)O
4.5 lsomeric SMILES
COC1=CC=CC(=C1OC)[C@@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)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
