3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
1.2470 -2.1560 -0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 0.7764 -1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0259 0.3577 0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2098 1.5884 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 1.5845 0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 -0.9948 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -0.3590 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5373 -0.6008 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8802 0.1014 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 0.4655 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 0.3227 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 -1.1956 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 0.1110 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6941 0.0838 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 -0.6025 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -1.7989 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 -0.3799 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 1.0391 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5325 -1.5627 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 0.6697 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5452 -0.6283 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 0.7955 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6058 2.3828 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 0.3065 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0796 -0.9671 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7037 -2.6461 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 -0.5663 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 2.0532 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 -2.5734 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8720 0.1408 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5505 1.8184 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4143 -0.2415 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4227 3.0367 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 3.0048 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9618 1.7516 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 10 2 0 0 0 0
6 21 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 18 2 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 19 2 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-7-hydroxy-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H12O6/c1-20-15-5-10-14(6-12(15)18)21-7-11(17(10)19)9-2-3-13-16(4-9)23-8-22-13/h2-7,18H,8H2,1H3
4.3 InChlKey
QMDVDQRHFDCVKB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)O
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
