3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
1.7937 2.0302 -0.5468 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 -0.7938 0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 1.2504 -0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 0.0132 -0.6151 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 0.8599 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 -0.3332 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 1.1092 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 -0.1805 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9678 1.2104 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 0.6288 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 0.1010 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 0.4374 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -0.1836 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 -1.4896 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2360 0.8586 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 -1.7535 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3616 0.5945 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7481 -1.1320 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8370 -0.7115 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1901 -2.5162 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 -0.4302 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2710 -1.2646 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 0.2964 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 2.0409 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 0.6536 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1161 -1.0941 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 1.3260 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9269 2.1196 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 -0.2367 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 1.4907 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4705 1.0728 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 -0.6394 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 2.7776 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5627 -2.3110 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 1.8843 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5566 -2.7703 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8706 1.4063 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5628 -1.1176 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5280 -0.4026 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7139 -0.9168 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1106 -2.8075 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4122 -3.2541 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 -2.5511 1.4173 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 12 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 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 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 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
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
4.2 InChl
InChI=1S/C16H23NO3/c1-2-20-15(18)12-16(19)8-10-17(11-9-16)13-14-6-4-3-5-7-14/h3-7,19H,2,8-13H2,1H3
4.3 InChlKey
GSTBJNKDSBBOCI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC1(CCN(CC1)CC2=CC=CC=C2)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
