CAS号:802918-57-6-水飞蓟宾 - Silybin-科华智慧

1. 主信息

英文名:	Silybin
中文名:	水飞蓟宾
CAS编号:	802918-57-6
化学分子式：	C₂₅H₂₂O₁₀
化学分子量：	482.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
来源：	水飞蓟
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	2,3 Dehydrosilybin 2,3-dehydrosilybin Alepa forte Alepa-forte Ardeyhepan

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	25mg	-	1840	点击购买	2-8°C	现货	-
科华智慧	20mg	HPLC≥98%	80	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 57 61 0 1 0 0 0 0 0999 V2000 1.9003 -0.0599 0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -2.8805 0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 -0.2777 0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 -0.9318 -2.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -3.7043 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 0.4602 -2.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0175 1.4784 -1.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8898 2.3334 -1.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 1.5292 3.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0355 3.4781 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -0.5876 0.9118 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4903 -1.8976 0.1925 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8303 -1.0183 -0.3275 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4077 -1.4982 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 -0.1631 -1.5900 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9336 -1.0168 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -2.3831 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 0.4983 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -0.5728 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 -2.5038 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 -2.8647 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 0.3001 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -3.3087 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0858 0.5911 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 0.3002 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 0.9242 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 1.0723 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 1.1770 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 0.6292 1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5209 1.9249 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 2.0728 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3404 1.2177 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9805 1.4866 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 2.4993 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 1.6957 -2.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 -0.7885 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -1.7675 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 -1.8975 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 0.7306 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 0.4948 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -2.7605 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 -1.8396 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 -3.5967 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 -4.3750 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 0.4535 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 0.7501 2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5758 0.4163 2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 -0.3356 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1492 2.5118 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9665 1.9453 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 -3.4769 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8768 1.8794 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3682 1.2753 3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 3.7557 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6699 2.1407 -3.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 1.8921 -3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 0.6254 -3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 33 50 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1

4.3 InChlKey

SEBFKMXJBCUCAI-DBMPWETRSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 2 0 0
M  V30 2 O 6.06218 1.5 0 0
M  V30 3 C 6.06218 0.5 0 0
M  V30 4 C 6.9282 9.76996e-15 0 0
M  V30 5 C 6.9282 -1 0 0
M  V30 6 C 6.06218 -1.5 0 0
M  V30 7 C 5.19615 -1 0 0
M  V30 8 C 5.19615 8.88178e-15 0 0
M  V30 9 C 4.33013 -1.5 0 0
M  V30 10 C 4.33013 -2.5 0 0
M  V30 11 O 3.4641 -3 0 0
M  V30 12 C 2.59808 -2.5 0 0
M  V30 13 C 2.59808 -1.5 0 0
M  V30 14 O 3.4641 -1 0 0
M  V30 15 C 1.73205 -1 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 C 0.866025 -2.5 0 0
M  V30 18 C 1.73205 -3 0 0
M  V30 19 C 2.66454e-15 -1 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -1.73205 -1 0 0
M  V30 22 O -2.59808 -1.5 0 0
M  V30 23 C -1.73205 -4.10783e-15 0 0
M  V30 24 C -2.59808 0.5 0 0
M  V30 25 C -2.59808 1.5 0 0
M  V30 26 C -1.73205 2 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 O -1.73205 3 0 0
M  V30 31 O -3.4641 -1.11022e-14 0 0
M  V30 32 O -0.866025 -2.5 0 0
M  V30 33 C 5.19615 -3 0 0
M  V30 34 O 5.19615 -4 0 0
M  V30 35 O 7.79423 0.5 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 35
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 14
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 33
M  V30 15 1 11 12
M  V30 16 1 12 18
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 13 15
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 1 19 29
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 32
M  V30 28 2 21 22
M  V30 29 1 21 23
M  V30 30 1 23 28
M  V30 31 2 23 24
M  V30 32 1 24 25
M  V30 33 1 24 31
M  V30 34 2 25 26
M  V30 35 1 26 27
M  V30 36 1 26 30
M  V30 37 2 27 28
M  V30 38 1 28 29
M  V30 39 1 33 34
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