CAS号:20784-50-3-补骨脂乙素 - Isobavachalcone-科华智慧

1. 主信息

英文名:	Isobavachalcone
中文名:	补骨脂乙素
CAS编号:	20784-50-3
化学分子式：	C₂₀H₂₀O₄
化学分子量：	324.4 g/mol
SMILES：	CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C
来源：	补骨脂甘草
结构类型：	二氢查尔酮类
其它名称或标识：	isobavachalcone

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%	188	点击购买	-20℃	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 45 0 0 0 0 0 0 0999 V2000 -2.3632 -1.1352 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 2.9215 0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 -0.9773 -2.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 -0.0191 1.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 0.8854 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.3167 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 0.1224 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 0.6501 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 2.1662 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 -0.4216 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 1.9357 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 2.6936 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3356 -1.7200 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 -0.1227 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7002 -2.3994 2.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3765 -2.6182 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 0.1162 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -0.4409 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -0.5922 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.7234 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -1.4670 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 0.8658 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -1.3248 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5499 -0.1584 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 1.1120 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7292 -0.2796 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 0.1813 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 2.4045 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 3.6978 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 -1.7014 3.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7104 -2.8167 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 -3.2103 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 -2.2317 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -3.5622 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4164 -2.8519 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 0.8167 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -1.5891 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.3332 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 2.3572 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 1.5556 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -2.3823 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 1.7786 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 -2.1302 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3068 -0.8212 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 37 1 0 0 0 0 2 9 1 0 0 0 0 2 39 1 0 0 0 0 3 14 2 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 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

4.2 InChl

InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+

4.3 InChlKey

DUWPGRAKHMEPCM-IZZDOVSWSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C

4.5 lsomeric SMILES

CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 2.5 0 0
M  V30 2 C 7.79423 1.5 0 0
M  V30 3 C 6.9282 1 0 0
M  V30 4 C 6.06218 1.5 0 0
M  V30 5 C 5.19615 1 0 0
M  V30 6 C 5.19615 -7.96585e-15 0 0
M  V30 7 C 4.33013 -0.5 0 0
M  V30 8 C 3.4641 -6.71685e-15 0 0
M  V30 9 C 3.4641 1 0 0
M  V30 10 C 4.33013 1.5 0 0
M  V30 11 O 4.33013 2.5 0 0
M  V30 12 C 2.59808 1.5 0 0
M  V30 13 O 2.59808 2.5 0 0
M  V30 14 C 1.73205 1 0 0
M  V30 15 C 1.73205 -3.2474e-15 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 -3.98776e-15 -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 6.06218 -0.5 0 0
M  V30 24 C 8.66025 1 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 24
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 23
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 12
M  V30 14 1 10 11
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 1 16 21
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 1 19 22
M  V30 25 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
补骨脂	Malaytea Scurfpea	Psoralea corylifolia
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
构树	Common Papermulberry	Broussonetia papyrifera
破故纸	fruit of Malaytea scurfpea	Fructus Psoraleae Corylifoliae
桑叶	Mulberry Leaf	Folium Mori

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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