3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
1.2726 1.0922 -0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7580 1.5232 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9961 -1.2290 -0.8733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 -2.6317 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2076 -1.9930 2.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 0.0341 -0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 0.9997 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 1.4730 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 -0.3866 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 1.3941 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7866 -0.4035 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 0.9857 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1607 -0.0368 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 1.0320 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4467 -0.1557 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 1.0016 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 0.3925 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9479 -1.4147 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1369 0.9933 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -0.9888 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 1.2329 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1394 -1.5248 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3285 0.8832 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8295 -0.3759 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 0.6923 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 -1.5293 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 -0.6888 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 -1.8896 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5571 2.9220 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9946 -1.4033 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1345 1.7072 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 2.5067 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8699 0.8596 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 -1.1339 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 -0.6943 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 2.1215 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 1.7027 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 -1.4304 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5943 0.2309 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 1.8719 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 0.0967 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 -0.9229 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2041 0.8144 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 0.4737 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 2.0390 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4191 -2.3179 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 1.9815 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 2.2983 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5296 -2.5051 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8681 1.7776 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7576 -0.4617 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9482 -2.6055 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4207 -3.2328 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7095 3.2933 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 3.1750 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4503 3.4305 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9553 -1.8355 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8747 -0.4405 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1959 -2.0886 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 27 1 0 0 0 0
3 30 1 0 0 0 0
4 28 1 0 0 0 0
4 53 1 0 0 0 0
5 28 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid
4.2 InChl
InChI=1S/C24H29NO5/c1-29-22-14-19(21(24(27)28)15-23(22)30-2)13-20(26)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,27,28)
4.3 InChlKey
YIAUAIMWYFAKMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)CC(=O)CC2CCN(CC2)CC3=CC=CC=C3)C(=O)O)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
