3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.1765 -0.2663 -0.1365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 -1.8351 -1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -1.9431 1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 1.7615 -1.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 -0.9813 -0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 3.3997 1.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 0.2069 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 1.4513 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 0.5335 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 -0.0739 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 -0.6163 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 2.2985 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 1.7455 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 1.8820 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 -0.1899 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 -1.2917 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 0.5698 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 1.0566 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 -1.8660 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 -0.0045 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 -1.2222 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9950 -1.8811 -2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 -3.1811 2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9497 2.3366 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 -1.8895 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 2.3476 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 2.8486 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 1.3920 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 -2.8075 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 0.4330 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 -1.6694 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7802 -2.9160 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1396 -1.2585 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 -1.5526 -2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 -3.9337 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 -3.0470 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1366 -3.5584 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8173 2.5923 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 1.7057 -2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 3.2775 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 -2.4540 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 -1.3444 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6408 -2.5930 0.5056 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 11 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 12 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 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
4. 国际命名与标识
4.1 IUPAC Name
2-(2,6-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O6/c1-21-13-6-5-7-14(22-2)17(13)16-10-12(20)11-8-9-15(23-3)19(24-4)18(11)25-16/h5-10H,1-4H3
4.3 InChlKey
WJVWDGLPLGFWNE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=CC=C1)OC)C2=CC(=O)C3=C(O2)C(=C(C=C3)OC)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
