CAS号:973-67-1-5,6,7三甲氧基黄酮 - 5,6,7-Trimethoxyflavone-科华智慧

1. 主信息

英文名:	5,6,7-Trimethoxyflavone
中文名:	5,6,7三甲氧基黄酮
CAS编号:	973-67-1
化学分子式：	C₁₈H₁₆O₅
化学分子量：	312.3 g/mol
SMILES：	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	5,6,7-trimethoxyflavone

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥97%	800	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 39 41 0 0 0 0 0 0 0999 V2000 1.0207 -0.7485 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 2.1710 0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 -0.0239 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 -2.5578 0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 3.0678 0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 0.7609 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 -0.5182 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 0.9357 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -0.1810 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 0.3409 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -1.6328 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 1.9182 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 -1.4625 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 1.6180 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -0.0198 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -0.2706 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 -0.1128 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -0.6118 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 -0.4542 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 2.8309 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0143 -0.7037 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 -0.5151 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 -3.8306 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6843 -2.6007 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 2.4510 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -0.2040 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 0.0778 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -0.8064 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 -0.5260 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 3.8826 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 2.3888 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 2.7756 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0660 -0.9696 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0685 0.1489 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5902 -1.5159 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -0.5249 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 -4.0410 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -3.9338 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 -4.5857 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 21 2 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 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,6,7-trimethoxy-2-phenylchromen-4-one

4.2 InChl

InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3

4.3 InChlKey

HJNJAUYFFFOFBW-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)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 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -1.5 0 0
M  V30 2 O 5.19615 -1 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 4.33013 -2.5 0 0
M  V30 5 C 3.4641 -3 0 0
M  V30 6 C 2.59808 -2.5 0 0
M  V30 7 C 2.59808 -1.5 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 O 1.73205 -1 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 0.866025 -2.5 0 0
M  V30 12 C 1.73205 -3 0 0
M  V30 13 O 1.73205 -4 0 0
M  V30 14 C -7.77156e-16 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 1.11022e-16 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O 3.4641 -4 0 0
M  V30 21 C 2.59808 -4.5 0 0
M  V30 22 O 5.19615 -3 0 0
M  V30 23 C 5.19615 -4 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 22
M  V30 7 2 5 6
M  V30 8 1 5 20
M  V30 9 1 6 12
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 14
M  V30 16 1 11 12
M  V30 17 2 12 13
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 20 21
M  V30 25 1 22 23
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

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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