3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.4673 2.0527 0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 -1.7395 -0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 0.8942 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 -1.7642 -0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8728 -0.4995 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -0.2426 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 1.0798 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 0.4611 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -0.6209 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -1.1922 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7815 0.2102 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 1.4604 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4279 -0.8091 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 0.5142 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 1.6837 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 0.3625 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 -0.1815 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 0.1244 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 -0.4198 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 -0.2669 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -2.4528 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7033 1.3460 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 -2.2260 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 2.4909 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 2.5444 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 0.6658 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 -0.3060 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3981 0.2468 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 -0.7247 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6339 -3.1499 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -3.0245 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2681 -1.7651 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7370 1.6054 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 2.2371 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 0.5559 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1954 -0.3461 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 9 2 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O5/c1-20-15-7-12-14(8-16(15)21-2)22-9-13(17(12)19)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3
4.3 InChlKey
PWSUUSZLVOWNGI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)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
