3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
1.5355 -0.1924 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -0.5447 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 3.7683 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 3.8663 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4500 -2.4130 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 1.8277 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 0.4438 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 2.4217 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6882 0.5764 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0829 0.2334 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 -0.3560 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 2.6472 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 1.6192 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 1.9151 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 -0.2075 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4584 0.1219 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 0.3480 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 -1.5082 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5570 -0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2552 -0.3925 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1638 -2.2487 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2992 -1.6909 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0599 -1.4823 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0627 -1.2408 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 4.5101 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0816 -2.4275 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0842 -2.1861 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5936 -2.7793 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4255 -3.7340 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 -1.4357 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 2.1341 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6021 2.5128 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 0.6587 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5714 0.8328 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 1.3474 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1164 -1.9638 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1355 0.0452 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 -3.2499 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6670 -1.2178 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6721 -0.7871 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2507 5.5735 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5356 4.2439 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 4.3326 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4778 -2.8899 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4826 -2.4606 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -3.5153 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2378 -3.7250 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7197 -4.3754 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4227 -4.1618 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 25 1 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 27 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-2-(4-methoxyphenyl)-7-phenylmethoxychromen-4-one
4.2 InChl
InChI=1S/C24H20O5/c1-26-18-10-8-17(9-11-18)21-14-20(25)24-22(27-2)12-19(13-23(24)29-21)28-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3
4.3 InChlKey
DJAZBIYSXXHPAO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OCC4=CC=CC=C4
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
