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
1.2803 0.7669 -1.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 1.0139 0.6107 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 -1.7918 -1.4026 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 1.2449 -0.8288 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6303 -0.4047 0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1365 0.8508 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -0.8186 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4263 -0.5910 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 1.4261 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0093 0.6562 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 2.7089 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -0.6850 2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 1.0936 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 0.3659 -0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9647 0.7986 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 -1.1573 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9881 0.2916 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1601 1.6725 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 -1.7119 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 0.6843 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 2.0652 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 -3.0929 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5312 1.5710 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 -3.1325 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1349 -3.8242 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 0.6119 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9941 -1.0813 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 0.9818 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8356 1.5129 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7767 -0.2505 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2310 -1.8787 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4827 -0.8213 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 -1.2674 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 1.2932 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8991 2.5052 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 0.8308 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 -0.4183 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 3.3913 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 2.8653 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 3.0027 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3164 -0.6521 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 -1.6875 2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 0.0345 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 0.9207 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 2.1765 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 1.7032 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8157 -0.3946 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 2.0880 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -1.1370 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1230 0.3006 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6516 2.7559 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 -3.5984 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5471 1.8770 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 -3.6563 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 -4.9014 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 46 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
3 16 1 0 0 0 0
3 24 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 25 2 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-ol
4.2 InChl
InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3/t18-,19+,22?
4.3 InChlKey
APUDBKTWDCXQJA-QIDMFYOTSA-N
4.4 Canonical SMILES
CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C
4.5 lsomeric SMILES
C[C@@H]1CCC[C@@H](N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C
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
