3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.6419 -0.5314 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 0.2847 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -2.2476 0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 2.4379 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0544 -2.6294 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 3.2879 -0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9520 -0.9239 0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 1.0020 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 -0.2793 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 1.1997 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 -1.3732 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 0.5358 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4684 0.1038 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -1.1799 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 2.1375 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 1.8136 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 0.1537 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 1.0432 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -1.1002 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 0.6814 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6971 -1.4622 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 -0.5714 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4633 0.5232 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 -2.9059 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 2.6443 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 2.0191 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 -1.8108 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 1.3823 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0065 -2.4387 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4747 3.1134 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 -3.2504 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3241 -0.3280 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5335 0.6505 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 1.4363 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -3.2781 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 -2.2281 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8103 -3.7565 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4606 -0.1890 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 15 2 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
15 16 1 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3
4.3 InChlKey
IODGQWWTJYDCLN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O)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
