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
-2.7241 1.4630 0.5326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3547 -1.0148 0.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 2.6874 0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2510 0.9607 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 -0.9178 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 -0.8190 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 0.2286 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8585 0.3676 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6943 0.2226 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 -0.9691 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3438 0.5933 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 -2.1109 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0914 1.5951 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 -2.1360 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 -2.0766 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 1.4810 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7289 0.9668 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -1.4490 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5182 -0.8076 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 -1.4468 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 0.4192 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7842 -0.8514 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0072 1.0148 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0243 0.3795 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4280 2.2193 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9015 -0.2971 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6811 1.3746 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 -3.0497 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 -3.0809 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 -1.9224 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9102 -2.8337 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 -2.4856 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 1.3004 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 2.1374 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 2.0098 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8108 1.1214 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4595 0.1807 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2395 1.8939 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 -1.1881 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -2.5415 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3502 -2.4048 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 0.9231 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5724 -1.3507 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 1.9714 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4608 2.5342 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7785 2.9888 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3066 2.1337 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 13 2 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylchromen-2-one
4.2 InChl
InChI=1S/C21H22O4/c1-5-17-13(2)18-10-11-19(14(3)20(18)25-21(17)22)24-12-15-6-8-16(23-4)9-7-15/h6-11H,5,12H2,1-4H3
4.3 InChlKey
UQDWOGHNUCBSAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C2=C(C(=C(C=C2)OCC3=CC=C(C=C3)OC)C)OC1=O)C
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
