3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-8.2813 0.9049 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7570 -0.6228 0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 -1.7273 -1.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 1.5812 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8354 -1.8499 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5442 -1.0329 1.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0018 2.5363 0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5773 0.7688 0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2225 2.0614 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4936 -0.3279 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3728 1.9166 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6361 -0.3696 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 0.6590 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3669 -0.7746 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -1.0738 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 -1.3276 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -1.1780 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 -0.5212 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 -0.6699 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 -1.2392 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 -1.6722 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 -1.8782 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 -0.7614 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 0.4728 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7371 -0.8968 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2198 1.4531 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0998 1.5828 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5384 0.2132 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6184 3.7730 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 2.8057 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5997 2.3887 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8814 -0.1220 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9784 -1.2914 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9265 2.8577 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0105 1.6608 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2789 -0.6518 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3830 -1.1072 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -1.3748 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1828 -0.2072 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 -0.4681 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -2.1945 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 0.5987 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9886 -1.8603 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7972 2.5145 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4093 0.1059 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 4.1086 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3497 4.5249 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6630 3.7214 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 20 2 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] morpholine-4-carboxylate
4.2 InChl
InChI=1S/C21H19NO7/c1-25-14-2-4-15(5-3-14)28-19-13-27-18-12-16(6-7-17(18)20(19)23)29-21(24)22-8-10-26-11-9-22/h2-7,12-13H,8-11H2,1H3
4.3 InChlKey
MDWCCDRLTGTVGC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OC(=O)N4CCOCC4
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
