3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
6.6422 1.6012 1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 -2.0382 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3040 2.4503 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2534 1.0903 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6783 -1.0630 0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9026 -0.4501 0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9258 0.2030 -0.5963 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3384 0.2891 0.0029 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1096 0.1650 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3016 0.2476 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 0.7698 -2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 -1.0348 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5058 1.5752 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -1.0382 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 -0.2497 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 -1.8303 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 -0.2533 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 -1.8340 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6966 2.7796 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -1.0455 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 -1.0490 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 0.0905 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 -2.1930 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 0.0861 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 -2.1975 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2847 -1.0579 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5825 -0.0209 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0980 0.2805 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3314 -0.3147 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0429 1.5965 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5098 0.4061 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2212 2.3174 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4546 1.7220 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3337 1.0827 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5988 -0.5104 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 0.7422 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0776 -0.8608 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5793 -0.7958 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2319 0.8076 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9034 0.4749 -3.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4278 1.8643 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 0.3724 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6460 -2.4421 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0606 0.3523 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 -2.4418 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9620 2.6744 3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4412 3.6608 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6904 2.8880 3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 1.0130 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 -3.1133 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0944 1.0085 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0785 -3.0979 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0970 -1.9324 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0250 -1.4018 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3884 -1.3393 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1298 2.1276 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4702 -0.0573 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1800 3.3423 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3721 2.2832 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 27 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
5 53 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
6 54 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 34 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylate
4.2 InChl
InChI=1S/C27H26N2O4/c1-33-26(31)24-9-5-8-23(24)25(30)20-12-10-18(11-13-20)19-14-16-22(17-15-19)29-27(32)28-21-6-3-2-4-7-21/h2-4,6-7,10-17,23-24H,5,8-9H2,1H3,(H2,28,29,32)/t23-,24-/m1/s1
4.3 InChlKey
NDIRKROHIMEFOI-DNQXCXABSA-N
4.4 Canonical SMILES
COC(=O)C1CCCC1C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4
4.5 lsomeric SMILES
COC(=O)[C@@H]1CCC[C@H]1C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4
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
