3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-1.7054 -0.0080 1.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 0.8302 -1.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 -2.5114 -1.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 -1.4839 2.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2970 0.4481 -1.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0797 -3.6617 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 3.5285 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 3.0449 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 0.4581 2.3324 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 -1.5395 0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7933 -0.4323 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 -1.0010 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -2.3468 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 0.6152 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 -0.2623 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 -1.2526 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 -0.5465 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 1.6346 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8464 -2.9220 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 0.2246 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 -0.7659 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 -0.0273 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 1.5185 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4968 2.8047 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 0.7547 2.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 -3.0090 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9717 1.1957 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6582 4.7124 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 -2.2578 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 -1.7680 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 -3.2155 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -1.8184 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0593 0.7968 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 -0.9646 -2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 0.4221 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 2.2342 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 0.1808 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9269 0.8593 3.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 0.2318 3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6824 1.7689 2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7020 -2.6102 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 -4.1016 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4940 -2.6699 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9405 1.4937 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4361 2.1191 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1817 0.5833 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 4.4537 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 5.4002 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 5.2005 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 17 2 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 19 2 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 24 2 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 32 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
23 36 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-[1-(2,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
4.2 InChl
InChI=1S/C19H21NO8/c1-25-10-5-6-11(14(7-10)26-2)12(8-15(21)27-3)16-17(22)13(19(24)28-4)9-20-18(16)23/h5-7,9,12H,8H2,1-4H3,(H2,20,22,23)
4.3 InChlKey
XHYQKCBCQHWLJB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C(CC(=O)OC)C2=C(C(=CNC2=O)C(=O)OC)O)OC
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
