CAS号:20931-58-2-异柳杉双黄酮 - 6-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one-科华智慧

1. 主信息

英文名:	6-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
中文名:	异柳杉双黄酮
CAS编号:	20931-58-2
化学分子式：	C₃₁H₂₀O₁₀
化学分子量：	552.5 g/mol
SMILES：	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	isocryptomerin

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	5mg	HPLC≥97%	2000	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 61 66 0 0 0 0 0 0 0999 V2000 4.7599 0.4267 0.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -2.8915 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 0.6159 0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -0.5938 2.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -3.5606 -0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -2.9088 -1.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3104 0.8677 -1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7410 -1.2092 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5641 4.4530 1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9702 3.8885 -0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -1.5861 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -0.4281 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -2.0859 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -2.4199 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -0.9267 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 -0.0963 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 0.1186 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -1.9111 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -1.2381 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -0.6488 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 -0.9617 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0791 0.6846 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0493 1.2515 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 -2.3407 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 1.1067 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 -1.2960 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -1.0062 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -2.0254 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8817 -0.6530 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 -1.5621 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -2.5811 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2754 1.3785 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 2.5193 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 2.2028 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9777 0.9502 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 3.2158 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4341 2.6464 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8691 3.1367 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0138 1.8841 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9595 2.9773 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 0.6066 3.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 0.8170 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6141 -1.1742 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4051 -2.2825 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 -0.3969 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 -2.2138 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -1.3816 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -3.1929 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4096 2.9651 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 2.3414 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0341 0.1038 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3649 3.1883 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 -3.6832 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8147 3.9842 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8605 1.7549 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 1.4881 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 0.5464 3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 0.7149 3.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0878 -0.0137 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4472 4.7881 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7684 4.5767 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 53 1 0 0 0 0 6 18 2 0 0 0 0 7 32 1 0 0 0 0 7 59 1 0 0 0 0 8 29 2 0 0 0 0 9 36 1 0 0 0 0 9 60 1 0 0 0 0 10 40 1 0 0 0 0 10 61 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 26 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 31 2 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 37 1 0 0 0 0 33 36 1 0 0 0 0 33 49 1 0 0 0 0 34 38 1 0 0 0 0 34 50 1 0 0 0 0 35 39 2 0 0 0 0 35 51 1 0 0 0 0 36 37 2 0 0 0 0 37 52 1 0 0 0 0 38 40 2 0 0 0 0 38 54 1 0 0 0 0 39 40 1 0 0 0 0 39 55 1 0 0 0 0 41 56 1 0 0 0 0 41 57 1 0 0 0 0 41 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

4.2 InChl

InChI=1S/C31H20O10/c1-38-27-14-26-29(22(36)13-24(41-26)15-2-6-17(32)7-3-15)30(37)31(27)39-19-8-4-16(5-9-19)23-12-21(35)28-20(34)10-18(33)11-25(28)40-23/h2-14,32-34,37H,1H3

4.3 InChlKey

PTKBMDRXKOIHCA-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 4.5 0 0
M  V30 2 O -5.19615 4 0 0
M  V30 3 C -5.19615 3 0 0
M  V30 4 C -4.33013 2.5 0 0
M  V30 5 C -4.33013 1.5 0 0
M  V30 6 C -5.19615 1 0 0
M  V30 7 C -6.06218 1.5 0 0
M  V30 8 C -6.06218 2.5 0 0
M  V30 9 O -6.9282 1 0 0
M  V30 10 C -6.9282 -4.44089e-15 0 0
M  V30 11 C -6.06218 -0.5 0 0
M  V30 12 C -5.19615 -4.88498e-15 0 0
M  V30 13 O -4.33013 -0.5 0 0
M  V30 14 C -7.79423 -0.5 0 0
M  V30 15 C -7.79423 -1.5 0 0
M  V30 16 C -8.66025 -2 0 0
M  V30 17 C -9.52628 -1.5 0 0
M  V30 18 C -9.52628 -0.5 0 0
M  V30 19 C -8.66025 -5.77316e-15 0 0
M  V30 20 O -10.3923 -2 0 0
M  V30 21 O -3.4641 1 0 0
M  V30 22 O -3.4641 3 0 0
M  V30 23 C -2.59808 2.5 0 0
M  V30 24 C -1.73205 3 0 0
M  V30 25 C -0.866025 2.5 0 0
M  V30 26 C -0.866025 1.5 0 0
M  V30 27 C -1.73205 1 0 0
M  V30 28 C -2.59808 1.5 0 0
M  V30 29 C -5.55112e-17 1 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 C 1.73205 1 0 0
M  V30 32 O 2.59808 1.5 0 0
M  V30 33 C 1.73205 -0 0 0
M  V30 34 C 2.59808 -0.5 0 0
M  V30 35 C 2.59808 -1.5 0 0
M  V30 36 C 1.73205 -2 0 0
M  V30 37 C 0.866025 -1.5 0 0
M  V30 38 C 0.866025 -0.5 0 0
M  V30 39 O 0 -0 0 0
M  V30 40 O 1.73205 -3 0 0
M  V30 41 O 3.4641 -2.22045e-16 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 21
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 1 17 20
M  V30 24 2 18 19
M  V30 25 1 22 23
M  V30 26 1 23 28
M  V30 27 2 23 24
M  V30 28 1 24 25
M  V30 29 2 25 26
M  V30 30 1 26 27
M  V30 31 1 26 29
M  V30 32 2 27 28
M  V30 33 1 29 39
M  V30 34 2 29 30
M  V30 35 1 30 31
M  V30 36 2 31 32
M  V30 37 1 31 33
M  V30 38 1 33 38
M  V30 39 2 33 34
M  V30 40 1 34 35
M  V30 41 1 34 41
M  V30 42 2 35 36
M  V30 43 1 36 37
M  V30 44 1 36 40
M  V30 45 2 37 38
M  V30 46 1 38 39
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
华山参	Physochlaie Radix	-
卷柏	aal-grass of Tamariskoid spikemoss	Herba Selaginellae
日本扁柏	Hinoki False Cypress	Chamaecyparis obtusa
日本花柏	Sawara False Cypress	Chamaecyparis pisifera

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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