3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-2.1013 1.0652 1.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 -1.2998 0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 2.2275 1.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4507 1.1687 -0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7985 2.3967 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 1.2865 -1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 -1.1438 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 -0.0905 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6007 -1.0291 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 -0.1177 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2321 0.0736 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 -1.2362 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -2.2655 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 -2.3106 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4746 1.2045 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7234 0.2908 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 -2.1719 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 1.0402 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 -1.4611 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 -0.8330 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1080 0.9599 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 0.5045 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -1.5948 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5979 1.0880 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4378 -1.0112 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6429 0.3303 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1012 2.9291 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8657 -3.1325 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5392 -3.1999 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2650 -0.6565 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0554 0.9119 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3636 -1.9818 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 -3.0826 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 -2.3665 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 1.3647 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 0.8015 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 1.8776 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 -0.9998 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -2.5309 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 1.0997 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0385 -2.6399 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2508 -1.6021 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6381 0.7197 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7474 1.6080 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8572 2.4303 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3563 2.9125 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0813 3.9798 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 44 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 21 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
16 21 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
4.2 InChl
InChI=1S/C21H20O6/c1-12-16-7-8-18(26-11-14-5-4-6-15(9-14)25-3)13(2)20(16)27-21(24)17(12)10-19(22)23/h4-9H,10-11H2,1-3H3,(H,22,23)
4.3 InChlKey
JFYBAEYFENGNLO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=CC(=CC=C3)OC)CC(=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
