CAS号:59870-68-7-光甘草定 - Glabridin-科华智慧

1. 主信息

英文名:	Glabridin
中文名:	光甘草定
CAS编号:	59870-68-7
化学分子式：	C₂₀H₂₀O₄
化学分子量：	324.4 g/mol
SMILES：	CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C
来源：	甘草
结构类型：	黄烷类/异黄烷类/黄烷醇类
其它名称或标识：	4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-1,3-benzenediol glabridin

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%	120	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1440	点击购买	2-8℃	现货	-
科华智慧	250mg	≥97%	640	点击购买	2-8℃	现货	-
科华智慧	1g	≥97%	2240	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 44 47 0 1 0 0 0 0 0999 V2000 -0.3905 1.3181 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -0.8823 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 0.9827 -2.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2797 -0.1255 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.1918 -0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0199 -1.1867 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -1.0537 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 1.1172 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 0.1712 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 0.2734 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 0.1134 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 0.3487 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 -0.8662 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -2.1831 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 1.5309 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 -2.0899 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 1.5600 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 0.5127 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 0.0934 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 0.6003 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 -0.3660 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 0.4327 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -0.4463 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -0.0469 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 0.5878 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -1.7296 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.7912 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 0.7432 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 2.1047 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 -3.1426 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 2.4258 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -2.9769 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 2.5000 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 -0.1321 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 0.9535 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9746 -0.7792 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 1.4840 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 0.7411 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7822 -0.2629 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 -0.6783 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 0.7437 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 -0.8196 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.2098 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7386 0.1910 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 43 1 0 0 0 0 4 24 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol

4.2 InChl

InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1

4.3 InChlKey

LBQIJVLKGVZRIW-ZDUSSCGKSA-N

4.4 Canonical SMILES

CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C

4.5 lsomeric SMILES

CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.321 3.46593 0 0
M  V30 2 C 6.06218 2.5 0 0
M  V30 3 C 6.06218 1.5 0 0
M  V30 4 C 5.19615 1 0 0
M  V30 5 C 4.33013 1.5 0 0
M  V30 6 C 4.33013 2.5 0 0
M  V30 7 O 5.19615 3 0 0
M  V30 8 C 3.4641 3 0 0
M  V30 9 C 2.59808 2.5 0 0
M  V30 10 C 2.59808 1.5 0 0
M  V30 11 C 3.4641 1 0 0
M  V30 12 O 3.4641 -2.33147e-15 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 C 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 C -8.88178e-16 -2 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 C 0 -0 0 0
M  V30 22 O -1.73205 -2 0 0
M  V30 23 O 1.73205 -2 0 0
M  V30 24 C 6.85553 1.89124 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 24
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 23
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 1 19 22
M  V30 27 2 20 21
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
甘草	Root of Ural Licorice	Radix Glycyrrhizae
光果甘草	Licorice	Glycyrrhiza glabra
苦杏仁	bitter Apricot seed	Semen armeniacae amarum

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7. 相关靶点

基因靶点	靶点位置	参考文献
FOS	14q24.3	24641665
JUN	1p32.1	24641665
JUNB	19p13.13	24641665
JUND	19p13.11	24641665
MAPK1	22q11.22	24641665
MAPK3	16p11.2	24641665
MAPK8	10q11.22	24641665
MIR7-3HG	19p13.3	24641665
MMP9	20q13.12	24641665
NFKB1	4q24	24641665

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8. 相关疾病

疾病名称	疾病类型	参考文献
Liver neoplasms	group	24641665
Neoplasm Invasiveness	phenotype	24641665

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