3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-0.6911 2.6410 1.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1030 1.3992 2.4305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 2.6659 -0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 -0.3714 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 0.4091 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 0.5176 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 -0.8240 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 1.0216 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6912 -0.7974 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 0.9747 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 -0.4133 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 1.5372 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 -0.8921 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 -0.0944 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3806 1.5137 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 1.2033 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2450 -0.1563 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -1.7211 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 -1.1889 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 2.4103 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8215 -2.9635 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6373 -2.4316 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8958 0.9873 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9245 -1.3557 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5444 -3.3189 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2583 0.9302 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2869 -1.4127 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9537 -0.2697 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 -1.6318 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 -1.1199 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 2.0317 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 0.3789 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 -1.8091 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 -0.1389 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 1.2660 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 1.7210 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -1.4193 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 0.2795 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 0.9076 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5422 -0.7918 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8243 0.4168 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3775 0.8632 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 3.3192 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6289 -1.4443 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 -0.4997 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5665 2.1421 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 2.7863 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5920 3.2258 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7491 -3.6542 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 -2.7080 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 1.9261 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 -2.2515 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 -4.2863 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7773 1.8199 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8285 -2.3471 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0144 -0.3143 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 43 1 0 0 0 0
2 12 2 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 2 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylic acid
4.2 InChl
InChI=1S/C23H28N2O3/c1-2-21(26)25(20-11-7-4-8-12-20)23(22(27)28)14-17-24(18-15-23)16-13-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3,(H,27,28)
4.3 InChlKey
OMCWIVZSDHKRRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)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
