3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
2.6283 -0.7560 1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8103 0.4713 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -0.4621 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 0.3241 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 -1.0423 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 0.8780 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7852 -0.9752 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1539 0.8820 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -0.4524 -0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9509 0.2294 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 0.1000 0.7931 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8658 -1.8785 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0990 0.1915 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9728 0.1996 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6887 1.3801 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5542 -1.0313 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 1.3910 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -0.9033 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7533 1.3453 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6187 -1.0661 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6916 1.4827 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1021 -0.8117 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2182 0.1223 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 0.3814 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 1.0183 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 -1.3970 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 -1.7868 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4734 0.2752 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 1.9003 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 -2.0054 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8197 -0.3583 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 1.6066 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 1.2534 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 0.1936 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 1.0969 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9862 -0.6441 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 1.1039 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 -1.9663 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 -2.6093 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -2.1967 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 -0.8198 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 2.3384 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1026 -1.9645 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 2.2529 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4894 -1.8444 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2197 2.2705 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9822 -2.0184 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0244 2.4175 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7627 -1.6727 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0472 0.0951 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9467 1.3660 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 41 1 0 0 0 0
2 24 1 0 0 0 0
2 51 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 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 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 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 11 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 22 2 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
4.2 InChl
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3
4.3 InChlKey
UYNVMODNBIQBMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3
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
