CAS号:78417-26-2-5,7,3'-三羟基-6,4',5'-三甲氧基黄酮 - 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone-科华智慧

1. 主信息

英文名:	5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone
中文名:	5,7,3'-三羟基-6,4',5'-三甲氧基黄酮
CAS编号:	78417-26-2
化学分子式：	C₁₈H₁₆O₈
化学分子量：	360.3 g/mol
SMILES：	COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
来源：	-
结构类型：	-
其它名称或标识：	-

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	5mg	HPLC≥98%	768	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2080	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 42 44 0 0 0 0 0 0 0999 V2000 -0.3838 0.5738 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8965 0.4380 0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -1.8574 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 2.2727 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 0.1933 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.9822 0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 2.7821 -0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -2.2624 -1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -0.6930 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 0.4906 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -0.5689 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 -0.3693 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 -1.9093 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 -0.7191 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 -1.7671 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 1.6581 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 0.4503 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 0.8698 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 -1.4181 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 1.6363 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 1.0586 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5795 0.0089 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 -1.2295 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6076 0.1418 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 3.2916 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7236 -0.0893 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -2.6558 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 2.5829 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 1.6540 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -2.3859 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -2.5981 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5147 2.6009 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 -3.0406 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6783 0.2038 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3780 -0.8723 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 0.8649 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 3.0272 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 3.5547 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 4.1880 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 -1.1401 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 0.5588 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7691 0.1050 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 13 2 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one

4.2 InChl

InChI=1S/C18H16O8/c1-23-14-5-8(4-10(20)17(14)24-2)12-6-9(19)15-13(26-12)7-11(21)18(25-3)16(15)22/h4-7,20-22H,1-3H3

4.3 InChlKey

PMBOOVZSTMWOFS-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 0.5 0 0
M  V30 2 O 6.06218 1.5 0 0
M  V30 3 C 5.19615 2 0 0
M  V30 4 C 4.33013 1.5 0 0
M  V30 5 C 3.4641 2 0 0
M  V30 6 C 3.4641 3 0 0
M  V30 7 C 4.33013 3.5 0 0
M  V30 8 C 5.19615 3 0 0
M  V30 9 O 6.06218 3.5 0 0
M  V30 10 C 6.06218 4.5 0 0
M  V30 11 O 4.33013 4.5 0 0
M  V30 12 C 2.59808 1.5 0 0
M  V30 13 C 2.59808 0.5 0 0
M  V30 14 C 1.73205 -1.55431e-15 0 0
M  V30 15 O 1.73205 -1 0 0
M  V30 16 C 0.866025 0.5 0 0
M  V30 17 C 0.866025 1.5 0 0
M  V30 18 O 1.73205 2 0 0
M  V30 19 C 4.3219e-15 2 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 C 0 0 0 0
M  V30 23 O -2.16095e-15 -1 0 0
M  V30 24 O -1.73205 1.55431e-15 0 0
M  V30 25 C -2.59808 0.5 0 0
M  V30 26 O -1.73205 2 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 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 12 18
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 14 16
M  V30 18 1 16 22
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 1 17 19
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 1 20 26
M  V30 25 2 21 22
M  V30 26 1 21 24
M  V30 27 1 22 23
M  V30 28 1 24 25
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
艾叶	leaf of Argy Wormwood	Folium Artemisiae Argyi

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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