3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
2.6304 -2.1373 0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2813 0.5017 1.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2369 0.6513 -0.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 1.9227 -0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7559 2.1296 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 -4.1829 0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 -0.9932 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 -0.1464 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3335 -0.5642 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -0.7427 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 1.2470 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0891 -0.2458 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 0.1542 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 -0.4785 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9401 0.2396 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 -2.3200 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 0.0024 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 -0.0704 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3797 2.0069 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 1.3853 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -2.9670 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4463 0.8160 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 2.3631 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9869 1.4286 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 -0.3230 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 -0.7265 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 -2.9993 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 -0.5460 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6443 -0.0016 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 3.0879 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7314 1.8565 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2686 0.1618 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4678 1.6990 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 2.4871 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 3.3506 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1810 0.7467 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 0.9204 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7876 2.1754 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 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
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C18H14O6/c1-20-11-6-15(21-2)18-12(8-17(19)24-16(18)7-11)10-3-4-13-14(5-10)23-9-22-13/h3-8H,9H2,1-2H3
4.3 InChlKey
BYQLWMWVXPFENQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=CC(=O)O2)C3=CC4=C(C=C3)OCO4)C(=C1)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
