3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-3.1077 -1.7562 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 0.1155 2.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6500 1.9267 -1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 -2.5614 0.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6390 1.8156 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3936 -0.2062 -1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 0.3761 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 0.5220 0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0347 -0.1350 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5174 -0.8348 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 -0.2119 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 0.0780 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 0.8455 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 -1.5063 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 0.6240 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 0.1829 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9789 -0.6707 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8354 -1.5953 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 1.4778 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8350 2.2730 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1317 -2.8670 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5301 1.6459 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2433 -0.9672 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8018 1.3675 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1578 0.0614 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 0.9719 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 -1.0405 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 0.6636 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5687 -0.7024 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0654 -1.4976 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 -0.7529 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 0.9978 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9391 -0.8822 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 -1.6421 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 0.4100 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4494 2.6887 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 2.8939 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 2.3850 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0750 -3.3293 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 -3.5394 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1880 -2.7750 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3029 2.6812 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5097 -1.9915 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5048 2.1845 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1171 2.5349 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8936 0.6255 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 45 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 25 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 22 1 0 0 0 0
17 23 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
4.2 InChl
InChI=1S/C18H21NO6/c1-3-4-14(17(22)23)19-16(21)8-7-13-10(2)12-6-5-11(20)9-15(12)25-18(13)24/h5-6,9,14,20H,3-4,7-8H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
4.3 InChlKey
MKYUXERGMIJHJY-AWEZNQCLSA-N
4.4 Canonical SMILES
CCC[C@@H](C(=O)O)NC(=O)CCC1=C(C2=C(C=C(C=C2)O)OC1=O)C
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
