3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-4.6011 -0.0956 -0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 0.8848 1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3579 -2.2519 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 1.9956 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 -0.7465 1.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7905 0.2585 0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 0.5729 0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -1.1045 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1242 -1.8326 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6943 -3.2427 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -3.3633 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 -1.9378 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 0.3281 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 0.8011 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 -1.4781 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 1.2524 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -1.3100 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4149 -0.2181 0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8107 2.1607 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 2.6199 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 3.0723 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 -0.7415 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5546 -2.3127 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 1.2432 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 0.2369 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 4.5330 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6519 0.6757 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2777 -1.8512 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8081 -1.4302 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 -3.3637 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -4.0184 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 -3.8648 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -3.9152 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 -1.8788 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 -0.7013 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7343 2.4976 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 3.3420 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 1.4064 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3366 -0.1650 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 -1.5500 -3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 -0.0882 -2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4117 -3.1736 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5278 -1.8761 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 -2.6890 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 1.2766 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 2.2264 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6069 5.1164 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 4.8470 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1163 4.7783 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2113 2.5357 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 27 1 0 0 0 0
4 50 1 0 0 0 0
5 25 2 0 0 0 0
6 27 2 0 0 0 0
7 18 1 0 0 0 0
7 25 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
18 27 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 26 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-methyl-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]butanoic acid
4.2 InChl
InChI=1S/C20H23NO6/c1-10(2)18(19(23)24)21-16(22)9-26-14-7-11(3)8-15-17(14)12-5-4-6-13(12)20(25)27-15/h7-8,10,18H,4-6,9H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
4.3 InChlKey
MRKPIEDYLQYHHC-SFHVURJKSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OCC(=O)N[C@@H](C(C)C)C(=O)O
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
