3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.4351 0.3977 2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 2.7176 0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 -2.0352 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4871 -0.0624 0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 -0.6509 -0.2447 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1544 0.4934 -0.0265 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8396 -0.2252 1.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7443 0.0047 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3673 -0.1346 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 0.1041 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3586 0.3443 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3097 -0.6058 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 1.4734 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 -0.9212 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 1.3365 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 -1.0579 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1327 0.0710 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 3.4231 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -3.2875 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0107 -1.3852 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 1.5548 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -1.2797 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3435 0.6059 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4747 -1.0323 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 0.9041 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 -0.7126 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -0.3023 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 1.1591 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6731 -1.0353 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7436 -1.2071 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6966 0.4162 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 -0.0675 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 2.2155 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -2.0347 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 2.8312 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 4.3431 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 3.6895 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4428 -3.3508 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 -3.5147 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 -4.0595 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1022 -1.3015 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -2.0071 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7578 -1.8438 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 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
1-methyl-4-(2,4,6-trimethoxyphenyl)piperidin-3-ol
4.2 InChl
InChI=1S/C15H23NO4/c1-16-6-5-11(12(17)9-16)15-13(19-3)7-10(18-2)8-14(15)20-4/h7-8,11-12,17H,5-6,9H2,1-4H3
4.3 InChlKey
MGNNDUKLPNLAFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(C(C1)O)C2=C(C=C(C=C2OC)OC)OC
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
