CAS号:1178-24-1-3,5,6,7,8,3',4'-七甲氧基黄酮 - 3,5,6,7,8,3',4'-Heptamethphoxyflavone-科华智慧

1. 主信息

英文名:	3,5,6,7,8,3',4'-Heptamethphoxyflavone
中文名:	3,5,6,7,8,3',4'-七甲氧基黄酮
CAS编号:	1178-24-1
化学分子式：	C₂₂H₂₄O₉
化学分子量：	432.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC
来源：	柑橘
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	3,3',4',5,6,7,8-heptamethoxyflavone 3,5,6,7,8,3',4'-heptamethoxyflavone 3-HPTMF HEPTA-3

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1600	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 55 57 0 0 0 0 0 0 0999 V2000 -0.0874 -0.6190 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 2.1395 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -2.8293 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 2.9024 0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -0.1218 -0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 -2.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 3.1357 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 -0.4610 -1.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3540 -0.8164 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 0.8109 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -0.4454 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 0.5045 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 0.9275 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.5960 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 2.0072 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 1.7752 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 -0.2244 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -1.4839 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 0.1596 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 0.0093 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 -0.0176 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 -0.3182 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -0.4951 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -0.3447 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 2.4297 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -3.4075 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 3.3376 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 -0.0806 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -2.7738 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 0.7064 -2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6842 -2.2037 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 0.1385 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 0.0957 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 -0.4807 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 2.2719 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 1.8400 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 3.4877 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -2.7803 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -4.3847 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -3.5487 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 4.2622 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 3.5626 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 2.6109 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1915 0.0057 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 -1.0000 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 0.7879 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 -2.2449 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 -3.8414 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 -2.4419 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 1.4722 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 1.1008 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 0.4306 -3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 -2.6878 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7716 -2.2964 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -2.6972 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 29 1 0 0 0 0 7 15 2 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 9 23 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 24 2 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one

4.2 InChl

InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3

4.3 InChlKey

SSXJHQZOHUYEGD-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 3 0 0
M  V30 2 O 6.06218 3.5 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 5.19615 2 0 0
M  V30 5 C 4.33013 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 C 3.4641 3 0 0
M  V30 8 C 4.33013 3.5 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 C 1.73205 -5.55112e-16 0 0
M  V30 12 O 1.73205 -1 0 0
M  V30 13 C 0.866025 0.5 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 O 1.73205 2 0 0
M  V30 16 C 3.66374e-15 2 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -3.44169e-15 -1 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 O -1.73205 2.44249e-15 0 0
M  V30 23 C -1.73205 -1 0 0
M  V30 24 O -1.73205 2 0 0
M  V30 25 C -2.59808 1.5 0 0
M  V30 26 O 5.10703e-15 3 0 0
M  V30 27 C -0.866025 3.5 0 0
M  V30 28 O 3.4641 -3.33067e-15 0 0
M  V30 29 C 3.4641 -1 0 0
M  V30 30 O 6.06218 1.5 0 0
M  V30 31 C 6.06218 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 30
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 15
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 28
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 19
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 16
M  V30 21 2 16 17
M  V30 22 1 16 26
M  V30 23 1 17 18
M  V30 24 1 17 24
M  V30 25 2 18 19
M  V30 26 1 18 22
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 22 23
M  V30 30 1 24 25
M  V30 31 1 26 27
M  V30 32 1 28 29
M  V30 33 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
陈皮	Dried Tangerine Peel	Pericarpium Citri Reticulatae

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型