3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
4.3756 2.7080 0.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3430 -2.1461 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 3.1723 -0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 1.0511 -0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1903 -1.2026 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4134 -0.5752 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4186 0.2039 -0.5068 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1515 1.1713 0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9328 -0.0195 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5122 1.4417 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5145 1.1848 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7119 -1.0990 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 2.4518 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 -1.1139 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 -0.1697 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5672 -2.0725 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 -0.1842 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 -2.0870 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 -1.1428 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 -1.1580 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 0.0308 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6866 -2.3616 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 0.0161 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -2.3764 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 -1.1876 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0919 -0.1164 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6069 0.1826 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8424 -0.4496 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5479 1.5623 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0188 0.2979 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7242 2.3099 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9597 1.6775 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1245 0.6126 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4802 0.7544 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3121 -0.0921 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2584 -0.9224 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6825 0.7278 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6123 2.4517 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5696 2.0449 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5205 0.9922 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 0.5739 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 -2.8083 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 3.5419 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 0.5484 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 -2.8318 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 0.9948 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1730 -3.3156 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 0.9776 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 -3.3222 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 -2.1167 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5386 -1.5737 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9025 -1.5240 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6329 2.1251 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9807 -0.1942 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6797 3.3844 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8756 2.2595 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 43 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 26 2 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
5 50 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 51 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 33 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 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 41 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
4.2 InChl
InChI=1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23-/m1/s1
4.3 InChlKey
BOZRFEQDOFSZBV-DHIUTWEWSA-N
4.4 Canonical SMILES
C1CC(C(C1)C(=O)O)C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4
4.5 lsomeric SMILES
C1C[C@H]([C@@H](C1)C(=O)O)C(=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
