3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.4104 1.0036 -1.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 0.9143 -2.6657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 1.3908 0.5532 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3546 1.0048 -0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2756 -0.1418 0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9605 2.3592 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 0.0878 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 2.4932 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 0.8555 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 -1.5392 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 1.2946 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6465 1.5667 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 0.2714 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 -2.5897 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 -1.7514 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 1.1490 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 1.9235 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 0.1256 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -3.8672 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 -3.0287 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 0.5644 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 -4.0866 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 -0.0959 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 3.1947 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 2.4688 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 -0.0170 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 -0.7038 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 3.4426 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 2.5668 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 1.0745 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8146 1.5572 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0241 2.5145 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2533 0.7735 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -0.0509 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 -2.4320 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0948 -1.0138 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3071 1.4835 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0662 2.5943 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 2.5799 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8197 -0.3212 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 -4.6911 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 -3.2036 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 0.4522 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 -5.0816 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 0.2118 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 17 1 0 0 0 0
2 45 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(hydroxymethyl)phenyl]-1-methyl-3-phenylpiperidin-4-ol
4.2 InChl
InChI=1S/C19H23NO2/c1-20-12-11-19(22,17-10-6-5-9-16(17)14-21)18(13-20)15-7-3-2-4-8-15/h2-10,18,21-22H,11-14H2,1H3
4.3 InChlKey
VEFVMTWOCWGCAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(C(C1)C2=CC=CC=C2)(C3=CC=CC=C3CO)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
