CAS号:53947-92-5-补骨脂宁 - Corylin-科华智慧

1. 主信息

英文名:	Corylin
中文名:	补骨脂宁
CAS编号:	53947-92-5
化学分子式：	C₂₀H₁₆O₄
化学分子量：	320.3 g/mol
SMILES：	CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)C
来源：	补骨脂葛麻姆
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	corylin

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%	345	点击购买	2-8℃	现货	-
科华智慧	250mg	HPLC≥98%	3600	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 40 43 0 0 0 0 0 0 0999 V2000 -4.6677 0.0677 -0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 1.8427 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -1.8948 -0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 0.1766 0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 -0.1617 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 0.0235 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 0.1442 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 -0.2819 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5416 1.0166 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3162 -1.4584 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -0.1962 1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 0.3292 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 0.1168 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 0.3572 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 0.4265 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 0.4493 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -0.7726 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -0.5398 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 0.7608 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 1.6109 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 -1.6046 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 1.0041 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 -1.3588 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -0.0574 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -0.4476 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0145 1.9613 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0387 1.1218 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 0.9013 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8096 -1.3955 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6256 -2.3083 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0767 -1.6846 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -0.2871 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 0.0228 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 0.4519 -2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 0.6141 -2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 2.5477 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 -2.6250 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 2.0173 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 -2.1921 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 -0.6686 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 17 2 0 0 0 0 4 24 1 0 0 0 0 4 40 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 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

3-(2,2-dimethylchromen-6-yl)-7-hydroxychromen-4-one

4.2 InChl

InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3

4.3 InChlKey

PWAACAMQKVIVPZ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.18702 3.96593 0 0
M  V30 2 C 6.9282 3 0 0
M  V30 3 C 6.9282 2 0 0
M  V30 4 C 6.06218 1.5 0 0
M  V30 5 C 5.19615 2 0 0
M  V30 6 C 5.19615 3 0 0
M  V30 7 O 6.06218 3.5 0 0
M  V30 8 C 4.33013 3.5 0 0
M  V30 9 C 3.4641 3 0 0
M  V30 10 C 3.4641 2 0 0
M  V30 11 C 4.33013 1.5 0 0
M  V30 12 C 2.59808 1.5 0 0
M  V30 13 C 2.59808 0.5 0 0
M  V30 14 O 1.73205 2.22045e-16 0 0
M  V30 15 C 0.866025 0.5 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 1.73205 2 0 0
M  V30 18 O 1.73205 3 0 0
M  V30 19 C 9.4369e-16 2 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -0.866025 0.5 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O -1.73205 4.996e-16 0 0
M  V30 24 C 7.72156 2.39124 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 2 10 11
M  V30 14 1 10 12
M  V30 15 1 12 17
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 22
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 19
M  V30 23 2 17 18
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 21 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
补骨脂	Malaytea Scurfpea	Psoralea corylifolia
破故纸	fruit of Malaytea scurfpea	Fructus Psoraleae Corylifoliae

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	31534518
CTNNB1	3p22.1	31965654
HSP90AB1	6p21.1	31534518
RAD51	15q15.1	29749376

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8. 相关疾病

疾病名称	疾病类型	参考文献
Liver neoplasms	group	29749376
Metabolic Diseases	group	31534518
Osteoporosis	disease	31965654

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