CAS号:56486-94-3-草大戟素 - (2S)-5,7,2',4'-tetrahydroxyflavanone-科华智慧

1. 主信息

英文名:	(2S)-5,7,2',4'-tetrahydroxyflavanone
中文名:	草大戟素
CAS编号:	56486-94-3
化学分子式：	C₁₅H₁₂O₆
化学分子量：	288.25 g/mol
SMILES：	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O
来源：	-
结构类型：	二氢黄酮类
其它名称或标识：	steppogenin

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	1mg	HPLC≥95%	1920	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 33 35 0 1 0 0 0 0 0999 V2000 0.1920 -0.8708 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 2.8572 -0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 1.4738 1.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 1.8700 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 -2.8193 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0606 -0.8725 -0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 0.3098 0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1409 1.4865 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 0.0031 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 0.5628 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 1.7462 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 -0.6842 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 0.6001 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 0.6791 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -0.8882 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 -1.8232 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -0.4606 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -1.7095 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 0.3064 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 -1.1821 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 -0.5847 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 0.5115 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 2.3906 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 1.2770 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 -1.3569 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -2.7979 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.3806 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 0.7752 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 -1.8747 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 1.8626 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 1.7301 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 -2.5585 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5710 -0.3723 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 21 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1

4.3 InChlKey

QBLQLKNOKUHRCH-ZDUSSCGKSA-N

4.4 Canonical SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O

4.5 lsomeric SMILES

C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 2.5 0 0
M  V30 2 C -0.866025 1.5 0 0
M  V30 3 O -1.73205 1 0 0
M  V30 4 C -2.59808 1.5 0 0
M  V30 5 C -3.4641 1 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -4.33013 2.5 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 -1.73205 3 0 0
M  V30 11 O -1.73205 4 0 0
M  V30 12 O -3.4641 4 0 0
M  V30 13 O -5.19615 1 0 0
M  V30 14 C -2.22045e-16 1 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 C 1.73205 1 0 0
M  V30 17 C 1.73205 2.22045e-16 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O 2.59808 -0.5 0 0
M  V30 21 O 0.866025 2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 14
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 13
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 12
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 14 19
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 1 15 21
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 17 20
M  V30 23 2 18 19
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

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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