CAS号:481-46-9-白果双黄酮 - Ginkgetin-科华智慧

1. 主信息

英文名:	Ginkgetin
中文名:	白果双黄酮
CAS编号:	481-46-9
化学分子式：	C₃₂H₂₂O₁₀
化学分子量：	566.5 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
来源：	银杏
结构类型：	双黄酮类
其它名称或标识：	ginkgetin

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%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	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 64 69 0 0 0 0 0 0 0999 V2000 -2.5970 -0.3078 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 0.3253 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 2.2160 -2.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 4.3594 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 2.6087 3.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4229 0.0328 2.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -1.8183 3.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4954 0.2684 -0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9322 1.4236 -2.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 -6.2345 -2.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 2.0040 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 1.8233 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 0.9172 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 1.1041 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 1.3566 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 1.5344 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3453 3.2755 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 1.9355 -2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 2.3755 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 1.0499 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 3.4606 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 -0.0588 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 -1.4077 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 1.4684 -2.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 1.7579 -3.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -1.3548 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 0.3299 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -0.0147 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 1.4341 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -2.6732 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 1.0907 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -0.0438 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -0.7375 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 -1.1127 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4204 -0.7664 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -3.6748 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -2.8747 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 1.1063 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -4.8704 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 -4.0701 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -5.0680 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -2.1698 3.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 1.4573 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 4.4505 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 1.3148 -3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 1.8387 -4.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 -2.2179 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 2.0113 -2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -1.0085 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 -1.0313 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 5.1497 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -3.5510 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -2.1171 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 1.7853 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3761 1.0763 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 0.1517 -2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 1.2534 -3.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -5.6382 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 -4.2190 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3130 0.7702 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 -1.2822 3.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 -2.8383 3.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -2.7265 4.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -6.8095 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 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 38 1 0 0 0 0 4 17 1 0 0 0 0 4 51 1 0 0 0 0 5 19 1 0 0 0 0 5 54 1 0 0 0 0 6 22 2 0 0 0 0 7 34 1 0 0 0 0 7 42 1 0 0 0 0 8 32 1 0 0 0 0 8 60 1 0 0 0 0 9 31 2 0 0 0 0 10 41 1 0 0 0 0 10 64 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 22 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 43 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 29 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 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 31 1 0 0 0 0 29 48 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 49 1 0 0 0 0 34 35 2 0 0 0 0 35 50 1 0 0 0 0 36 39 1 0 0 0 0 36 52 1 0 0 0 0 37 40 2 0 0 0 0 37 53 1 0 0 0 0 38 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 39 41 2 0 0 0 0 39 58 1 0 0 0 0 40 41 1 0 0 0 0 40 59 1 0 0 0 0 42 61 1 0 0 0 0 42 62 1 0 0 0 0 42 63 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-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3

4.3 InChlKey

AIFCFBUSLAEIBR-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)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 42 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 5.5 0 0
M  V30 2 O -2.59808 4.5 0 0
M  V30 3 C -1.73205 4 0 0
M  V30 4 C -1.73205 3 0 0
M  V30 5 C -0.866025 2.5 0 0
M  V30 6 C -4.70649e-15 3 0 0
M  V30 7 C -5.53517e-15 4 0 0
M  V30 8 C -0.866025 4.5 0 0
M  V30 9 C 0.866025 2.5 0 0
M  V30 10 C 0.866025 1.5 0 0
M  V30 11 C 1.73205 1 0 0
M  V30 12 O 1.73205 4.21885e-15 0 0
M  V30 13 C 2.59808 1.5 0 0
M  V30 14 C 3.4641 1 0 0
M  V30 15 C 4.33013 1.5 0 0
M  V30 16 C 4.33013 2.5 0 0
M  V30 17 C 3.4641 3 0 0
M  V30 18 C 2.59808 2.5 0 0
M  V30 19 O 1.73205 3 0 0
M  V30 20 O 5.19615 3 0 0
M  V30 21 C 6.06218 2.5 0 0
M  V30 22 O 3.4641 5.77316e-15 0 0
M  V30 23 C -2.59808 2.5 0 0
M  V30 24 C -3.4641 3 0 0
M  V30 25 C -4.33013 2.5 0 0
M  V30 26 C -4.33013 1.5 0 0
M  V30 27 C -3.4641 1 0 0
M  V30 28 C -2.59808 1.5 0 0
M  V30 29 O -1.73205 1 0 0
M  V30 30 C -1.73205 -3.33067e-15 0 0
M  V30 31 C -2.59808 -0.5 0 0
M  V30 32 C -3.4641 -3.9968e-15 0 0
M  V30 33 O -4.33013 -0.5 0 0
M  V30 34 C -0.866025 -0.5 0 0
M  V30 35 C -0.866025 -1.5 0 0
M  V30 36 C 1.21327e-15 -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 C 0 -0 0 0
M  V30 40 O 1.73205 -2 0 0
M  V30 41 O -5.19615 1 0 0
M  V30 42 O -3.4641 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 23
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 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 22
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 20 21
M  V30 26 1 23 28
M  V30 27 2 23 24
M  V30 28 1 24 25
M  V30 29 1 24 42
M  V30 30 2 25 26
M  V30 31 1 26 27
M  V30 32 1 26 41
M  V30 33 1 27 32
M  V30 34 2 27 28
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 2 30 31
M  V30 38 1 30 34
M  V30 39 1 31 32
M  V30 40 2 32 33
M  V30 41 1 34 39
M  V30 42 2 34 35
M  V30 43 1 35 36
M  V30 44 2 36 37
M  V30 45 1 37 38
M  V30 46 1 37 40
M  V30 47 2 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
白扁豆	White Hyacinth Bean	Semen Lablab Album
白果	Ginkgo seed	Semen Ginkgo
白果叶	Ginkgo Leaf	Ginkgo biloba
朝鲜淫羊藿	Korean Epimedium	Epimedium koreanum
干姜	Dried Ginger	Rhizoma Zingiberis
旱生卷柏	Staunton’s Spikemoss	Selaginella stauntoniana
毛枝卷柏	Braun’s Spikemoss	Selaginella braunii
日本粗榧	Japanese Plumyew	Cephalotaxus harringtonia
三尖杉	Fortune Plumyew	Cephalotaxus fortunei
石上柏	Selaginella Doederleinii Hieron	-

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7. 相关靶点

基因靶点	靶点位置	参考文献
CEBPA	19q13.11	30472463
PPARG	3p25.2	30472463
PTGS2	1q31.1	31757048
STAT5A	17q21.2	30472463
STAT5B	17q21.2	30472463

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8. 相关疾病

疾病名称	疾病类型	参考文献
Obesity	disease	30472463

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