3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-2.6905 1.0704 1.5508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 4.1001 -0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 5.1842 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 0.2477 0.5836 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 -0.8732 -1.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 1.7577 -0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -0.0814 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 0.5624 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0774 -0.9784 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 1.2098 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 -0.2708 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 0.9709 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 0.8639 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 0.8970 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -1.9948 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2280 -0.2472 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 2.1199 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1362 2.8256 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -3.2309 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 -1.8905 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4099 -0.1495 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 2.2158 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 -1.4861 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7655 1.0894 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 -4.3627 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8421 -3.0220 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 -1.2937 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 4.1540 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6236 -4.2582 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 -2.6126 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 -2.5166 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -0.2102 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 1.3082 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -1.8784 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 -1.3279 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 1.5708 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 2.0879 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 0.5313 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 -1.0085 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 -0.8918 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 0.3256 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 1.8726 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1116 1.5580 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 3.0090 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6361 2.5749 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8688 2.9097 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 -3.3260 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3759 -0.9403 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2538 3.1681 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 -1.6228 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6696 1.1877 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 -5.3252 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 -2.9402 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 -1.2420 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1499 -5.1391 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -3.5653 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4534 -3.3940 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 4.9757 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 28 1 0 0 0 0
2 58 1 0 0 0 0
3 28 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 40 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 43 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
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
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 23 2 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
18 28 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 27 2 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 30 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]amino]acetic acid
4.2 InChl
InChI=1S/C25H27N3O3/c29-23(30)17-26-24(31)25(27-21-10-2-1-3-11-21)13-15-28(16-14-25)18-20-9-6-8-19-7-4-5-12-22(19)20/h1-12,27H,13-18H2,(H,26,31)(H,29,30)
4.3 InChlKey
JZDHWOWCHGYSGA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(C(=O)NCC(=O)O)NC2=CC=CC=C2)CC3=CC=CC4=CC=CC=C43
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
