3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
3.0955 -1.5974 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 1.2584 1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 0.9425 -0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6747 -1.6856 -0.7831 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7190 2.3018 0.8722 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 0.5256 2.1362 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 2.5485 1.7012 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 1.5244 2.4697 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2339 -0.0731 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 -0.5463 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 0.4469 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6358 0.0235 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -0.0190 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 -1.1896 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 1.5277 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6489 2.5639 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 -2.7784 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 1.9641 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 -2.2968 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 3.0345 -2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 -1.4257 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 -2.7207 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 2.4471 -3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 -0.9786 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 -2.2733 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3087 -1.4025 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 -0.9383 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 0.2233 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 -1.6855 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2971 0.6376 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0200 -1.2711 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 1.0219 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3215 -0.1097 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 -1.6412 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 -0.2209 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 1.5453 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 0.1217 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7810 1.0584 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5199 -0.5548 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4665 -1.0448 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0566 0.6187 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6436 1.2559 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8774 -1.2513 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 3.3365 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 3.0589 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0062 -3.4718 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8269 -3.3168 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 1.1927 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1962 1.4824 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 3.5036 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 3.8232 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 -1.1049 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 -3.3981 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 2.0516 -2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 1.6395 -3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 3.2198 -3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 -0.3126 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 -2.6135 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4798 -2.5939 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5545 1.5382 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8177 -1.8529 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3538 0.2124 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2443 3.4563 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 7 1 0 0 0 0
5 32 2 0 0 0 0
6 8 2 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 63 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 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 13 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
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 25 2 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 2 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(pentanoylamino)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]cyclopentane-1-carboxamide
4.2 InChl
InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)
4.3 InChlKey
PAKGYCNZUGIDHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4
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
