3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.2920 -0.3507 0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -2.6613 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4800 2.0705 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 -1.8434 -0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 3.2622 -0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0144 0.1385 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 0.9166 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6618 -0.2849 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 0.8304 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 0.6458 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 2.1722 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 2.0479 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 0.9236 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 -1.4897 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 -1.4871 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4501 -0.2831 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -0.5236 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 1.6395 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8561 -0.6981 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 1.4651 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6626 0.2964 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -3.8548 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -2.9319 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 2.9685 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 -2.3927 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 -1.3072 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 -0.2873 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2920 2.5542 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7030 2.2455 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 2.8404 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 -3.8660 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 -4.0217 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3708 -4.6911 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4076 0.9258 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 -3.2526 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 -2.6515 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 -3.7666 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 11 2 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
4.3 InChlKey
ROCUOVBWAWAQFD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)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
