CAS号:521-34-6-金松双黄酮 - Sciadopitysin-科华智慧

1. 主信息

英文名:	Sciadopitysin
中文名:	金松双黄酮
CAS编号:	521-34-6
化学分子式：	C₃₃H₂₄O₁₀
化学分子量：	580.5 g/mol
SMILES：	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
来源：	银杏
结构类型：	双黄酮类
其它名称或标识：	sciadopitysin

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	20mg	HPLC≥98%	960	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 67 72 0 0 0 0 0 0 0999 V2000 -2.5841 -0.1156 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 0.4503 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 2.0966 -2.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 4.5302 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 3.1528 2.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3949 0.5808 3.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -1.3448 3.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 0.2954 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 1.2645 -2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -6.2462 -1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 2.1856 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 1.8781 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 1.1672 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.4756 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 1.3189 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 1.6163 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 3.5107 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 1.8441 -2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 2.8010 1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 1.0408 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 3.8175 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -1.1493 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 0.3825 2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 1.2841 -2.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 1.5468 -3.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2445 -0.9795 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0994 0.3998 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 0.1470 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -2.4861 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 1.3269 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 1.0178 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 0.0690 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 -0.4399 1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 -3.4890 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 -2.7533 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -0.7717 2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -0.5176 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 -4.7513 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -4.0156 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 -5.0147 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 0.9807 -2.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 -1.6586 4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -6.4478 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 1.6540 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 4.8495 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 1.0347 -3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 1.5135 -4.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 -1.7903 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 1.8001 -2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -0.6391 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 -3.3174 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -1.9948 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 5.3730 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 -0.7544 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3465 2.3681 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 -5.5244 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -4.1526 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 1.0287 -3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 0.0214 -2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 1.0475 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 0.7062 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2721 -0.7575 4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 -2.4071 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 -2.1064 4.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 -5.8005 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -7.4812 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -6.3421 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 18 1 0 0 0 0 3 41 1 0 0 0 0 4 17 1 0 0 0 0 4 53 1 0 0 0 0 5 19 1 0 0 0 0 5 55 1 0 0 0 0 6 23 2 0 0 0 0 7 36 1 0 0 0 0 7 42 1 0 0 0 0 8 32 1 0 0 0 0 8 61 1 0 0 0 0 9 31 2 0 0 0 0 10 40 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 20 30 2 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 32 37 1 0 0 0 0 33 36 1 0 0 0 0 33 50 1 0 0 0 0 34 38 1 0 0 0 0 34 51 1 0 0 0 0 35 39 2 0 0 0 0 35 52 1 0 0 0 0 36 37 2 0 0 0 0 37 54 1 0 0 0 0 38 40 2 0 0 0 0 38 56 1 0 0 0 0 39 40 1 0 0 0 0 39 57 1 0 0 0 0 41 58 1 0 0 0 0 41 59 1 0 0 0 0 41 60 1 0 0 0 0 42 62 1 0 0 0 0 42 63 1 0 0 0 0 42 64 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3

4.3 InChlKey

YCXRBCHEOFVYEN-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 9.52628 -1.5 0 0
M  V30 2 O 8.66025 -1 0 0
M  V30 3 C 7.79423 -1.5 0 0
M  V30 4 C 7.79423 -2.5 0 0
M  V30 5 C 6.9282 -3 0 0
M  V30 6 C 6.06218 -2.5 0 0
M  V30 7 C 6.06218 -1.5 0 0
M  V30 8 C 6.9282 -1 0 0
M  V30 9 C 5.19615 -3 0 0
M  V30 10 C 5.19615 -4 0 0
M  V30 11 C 4.33013 -4.5 0 0
M  V30 12 O 4.33013 -5.5 0 0
M  V30 13 C 3.4641 -4 0 0
M  V30 14 C 3.4641 -3 0 0
M  V30 15 O 4.33013 -2.5 0 0
M  V30 16 C 2.59808 -2.5 0 0
M  V30 17 C 1.73205 -3 0 0
M  V30 18 C 1.73205 -4 0 0
M  V30 19 C 2.59808 -4.5 0 0
M  V30 20 O 2.59808 -5.5 0 0
M  V30 21 O 0.866025 -2.5 0 0
M  V30 22 C 2.59808 -1.5 0 0
M  V30 23 C 3.4641 -1 0 0
M  V30 24 C 3.4641 -7.10543e-15 0 0
M  V30 25 C 2.59808 0.5 0 0
M  V30 26 C 1.73205 -3.66374e-15 0 0
M  V30 27 C 1.73205 -1 0 0
M  V30 28 C 0.866025 0.5 0 0
M  V30 29 C 0.866025 1.5 0 0
M  V30 30 C 4.66294e-15 2 0 0
M  V30 31 O 6.21725e-15 3 0 0
M  V30 32 C -0.866025 1.5 0 0
M  V30 33 C -1.73205 2 0 0
M  V30 34 C -2.59808 1.5 0 0
M  V30 35 C -2.59808 0.5 0 0
M  V30 36 C -1.73205 5.9952e-15 0 0
M  V30 37 C -0.866025 0.5 0 0
M  V30 38 O -0 -0 0 0
M  V30 39 O -3.4641 1.08802e-14 0 0
M  V30 40 C -3.4641 -1 0 0
M  V30 41 O -1.73205 3 0 0
M  V30 42 O 4.33013 -1.5 0 0
M  V30 43 C 5.19615 -1 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 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 15
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 19
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 16
M  V30 19 2 16 17
M  V30 20 1 16 22
M  V30 21 1 17 18
M  V30 22 1 17 21
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 22 27
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 1 23 42
M  V30 29 2 24 25
M  V30 30 1 25 26
M  V30 31 2 26 27
M  V30 32 1 26 28
M  V30 33 1 28 38
M  V30 34 2 28 29
M  V30 35 1 29 30
M  V30 36 2 30 31
M  V30 37 1 30 32
M  V30 38 1 32 37
M  V30 39 2 32 33
M  V30 40 1 33 34
M  V30 41 1 33 41
M  V30 42 2 34 35
M  V30 43 1 35 36
M  V30 44 1 35 39
M  V30 45 2 36 37
M  V30 46 1 37 38
M  V30 47 1 39 40
M  V30 48 1 42 43
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
白果叶	Ginkgo Leaf	Ginkgo biloba
三尖杉	Fortune Plumyew	Cephalotaxus fortunei
水红花子	Prince's-feather Fruit	Fructus Polygoni Orientalis
银杏叶	Ginkgo Folium	-
银杏叶	Folium Ginkgo	-
云南榧树	Yunnan Torreya	Torreya yunnanensis
窄叶南洋杉	Candelabar Tree	Araucaria angustifolia
紫杉	Japanese Yew	Taxus cuspidata

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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