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
0.3575 0.6341 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 2.4102 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4715 -2.3260 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 -3.1999 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6680 0.9702 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 -0.8941 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 0.3915 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 0.0290 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9143 -1.0816 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 1.3170 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 1.5000 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2224 -0.4481 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 -2.0449 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -1.7308 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6509 -0.0746 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 -0.1562 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 -0.4578 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1885 0.6603 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 -0.1065 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 1.0117 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3506 0.6282 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 2.9682 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 2.5038 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 -2.5617 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6232 -0.2528 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5249 -1.0499 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7552 0.6797 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -1.0268 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5696 0.9649 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 -3.0101 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4407 -0.4072 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 1.5836 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 3.8052 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9803 2.2281 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 3.3441 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8684 1.4755 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
10 11 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 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
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methylchromen-4-one
4.2 InChl
InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3
4.3 InChlKey
VQCXCCMCKDSXMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C=C(O2)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
