3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-8.5640 0.8592 -0.5073 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6783 0.1725 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -1.5228 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -2.4645 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8836 1.6588 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8707 2.0198 -1.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -0.1895 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 -0.9764 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3174 -2.6211 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -1.3928 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 -1.9908 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9238 -1.6071 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5857 -2.2048 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 -0.8171 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1816 -2.7791 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0762 0.3779 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 -1.4683 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5573 1.4348 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1357 0.0642 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8423 0.8942 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 1.3281 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0492 -0.9540 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0095 1.5477 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 1.2884 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9608 1.5739 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4185 -0.7082 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 2.5955 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 2.3360 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8743 0.5557 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 2.9896 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -0.0009 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 -3.5960 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 -2.3188 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 -0.6287 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 -1.6450 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5986 -2.9520 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4173 -0.6392 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 -1.9535 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2072 -2.9731 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -1.2766 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 -1.7659 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -0.5064 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 -3.5144 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -3.1231 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 0.7158 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6124 -0.5533 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9104 2.1394 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 -1.9342 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 1.2475 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6907 0.8019 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2244 2.3459 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3020 2.5623 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1197 -1.5067 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2881 3.1032 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 2.6445 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 3.8053 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 17 2 0 0 0 0
5 18 1 0 0 0 0
5 51 1 0 0 0 0
6 18 2 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 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 30 2 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
4.2 InChl
InChI=1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)
4.3 InChlKey
NPDKXVKJRHPDQT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1COCC(=O)O)COC(=O)N(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
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
