3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.0327 0.8213 2.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 -2.0506 -1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 -1.8426 -2.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 -0.3772 1.1539 N 0 0 2 0 0 0 0 0 0 0 0 0
0.1044 -0.1434 1.4995 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8767 0.4889 0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9434 -1.3084 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 0.8179 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 -0.9144 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -0.6409 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 1.6896 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 -1.6433 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 -0.0741 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4120 -0.0755 1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 1.4938 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 2.9833 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2538 -2.2635 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 -2.0803 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 -0.5125 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 2.5917 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1098 4.0813 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8414 -1.5150 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1323 3.8855 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 -2.6208 -2.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 -0.7908 -3.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -0.1865 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 -2.2647 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 -1.5630 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 1.1894 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 1.6030 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4494 -0.1952 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 -1.8128 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8385 1.1882 2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 0.2782 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 -0.9762 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5716 0.6899 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 0.7097 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1476 0.5033 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 3.1913 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 -1.9965 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 -3.3455 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 -2.8621 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5636 -0.0718 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 2.4394 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 5.0890 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 -1.8553 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 4.7404 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 -2.7633 -3.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 -3.6168 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 -0.2051 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 -0.1337 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -1.1980 -4.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 33 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 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
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(methoxymethoxymethyl)phenyl]-1-methyl-3-phenylpiperidin-4-ol
4.2 InChl
InChI=1S/C21H27NO3/c1-22-13-12-21(23,20(14-22)17-8-4-3-5-9-17)19-11-7-6-10-18(19)15-25-16-24-2/h3-11,20,23H,12-16H2,1-2H3
4.3 InChlKey
ICWWTOIOUJQNDU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(C(C1)C2=CC=CC=C2)(C3=CC=CC=C3COCOC)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
