3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
0.3159 -1.6600 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 1.4970 1.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6170 -2.2590 0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 -1.4617 2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 -2.1660 -0.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5717 3.0141 2.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 -0.3340 0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7841 0.8438 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 -0.5030 -0.0634 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1864 1.7988 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9508 3.1225 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 0.4931 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9046 -0.0464 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5612 -0.1016 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6849 -1.4443 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3387 4.0889 -2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7412 -1.1630 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6503 0.4212 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 -1.1866 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1362 -1.1710 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -1.1466 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2071 1.5154 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 -0.7706 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -0.0848 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -1.6889 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7693 -1.6854 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2572 2.0780 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7564 1.3180 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8438 0.6746 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0727 -0.9880 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 1.3286 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1342 1.9982 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9979 2.9400 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9460 3.5860 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 0.4057 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4373 -0.3638 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5817 0.7665 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 -1.9939 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2620 -0.8023 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9016 5.0274 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 4.3192 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 3.6684 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 -1.6386 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1898 1.9765 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -0.7786 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 0.2527 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 0.3512 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5350 -2.5203 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4553 -0.8907 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3613 -2.4858 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2829 -2.0893 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0282 -2.8528 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 15 2 0 0 0 0
5 19 2 0 0 0 0
6 27 2 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 22 2 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 26 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
19 23 1 0 0 0 0
20 25 2 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]hexanoic acid
4.2 InChl
InChI=1S/C20H25NO6/c1-3-5-7-16(20(24)25)21-18(22)12-26-14-8-9-15-13(6-4-2)10-19(23)27-17(15)11-14/h8-11,16H,3-7,12H2,1-2H3,(H,21,22)(H,24,25)/t16-/m0/s1
4.3 InChlKey
AFYRLTWTNUGFLK-INIZCTEOSA-N
4.4 Canonical SMILES
CCCC[C@@H](C(=O)O)NC(=O)COC1=CC2=C(C=C1)C(=CC(=O)O2)CCC
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
