3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.0207 0.1341 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 -0.1162 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 0.8858 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7578 -0.0553 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 1.6551 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -0.9284 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 0.7195 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 -0.0168 0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8371 -1.3590 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1559 1.1461 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 -2.0059 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 -1.9484 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 1.5336 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 1.8282 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 -3.2424 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 -3.1848 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 2.6034 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 2.8979 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 -3.8319 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 3.2856 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 1.6236 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 -0.7096 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3395 0.5383 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 2.3817 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2794 2.2160 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 -1.5213 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 -1.6386 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 1.3206 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 0.0897 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 -0.7297 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 -0.0413 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8563 -1.5623 2.0367 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0387 -1.4606 -1.8439 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1584 1.0151 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 1.5386 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 -3.7466 1.4765 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9573 -3.6430 -2.3775 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6752 2.9058 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8814 3.4278 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 -4.7944 -0.7276 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5414 4.1183 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
M ISO 5 32 2 33 2 36 2 37 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]piperidine
4.2 InChl
InChI=1S/C18H21NO/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)20-17-11-13-19-14-12-17/h1-10,17-19H,11-14H2/i1D,3D,4D,7D,8D
4.3 InChlKey
OQAOREVBRZVXDS-DYVTXVBDSA-N
4.4 Canonical SMILES
C1CNCCC1OC(C2=CC=CC=C2)C3=CC=CC=C3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C2=CC=CC=C2)OC3CCNCC3)[2H])[2H]
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
