3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
6.5974 3.3830 0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5638 2.5214 -1.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 -1.4716 -1.2317 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 -1.7979 0.6438 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 -0.9662 -1.1800 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4910 0.5095 -1.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8066 -0.2323 -2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8496 -2.1774 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -1.6942 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 1.0061 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 -1.1635 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 -2.4370 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -1.5942 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 -2.8250 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 1.1146 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8170 1.3646 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 -2.1585 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 1.5817 1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8606 1.8319 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2861 -0.9635 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6878 1.9403 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 -0.9531 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 0.1328 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 0.1537 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0551 1.2396 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9172 1.2502 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7667 2.4048 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9213 -1.6354 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 1.1593 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 -0.0508 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8226 -0.4901 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8128 -2.3391 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8261 -3.1251 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 -0.7646 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 -2.4400 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0594 -0.1746 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 -1.0521 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 -3.2389 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -1.5408 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -2.5088 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.8066 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -2.9404 2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -3.7996 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4841 0.8381 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9755 1.3127 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 -2.9651 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 -2.5521 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3370 1.6664 3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8061 2.1162 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5000 2.3052 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 -1.7997 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 0.1364 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6284 0.1427 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9877 2.0709 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1744 4.1570 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 55 1 0 0 0 0
2 27 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
4.2 InChl
InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
4.3 InChlKey
LRULVYSBRWUVGR-FCHUYYIVSA-N
4.4 Canonical SMILES
C1CN(CCC1CNC2CC2C3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O
4.5 lsomeric SMILES
C1CN(CCC1CN[C@@H]2C[C@H]2C3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O
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
