CAS号:22888-70-6-水飞蓟宾A - Silibinin-科华智慧

1. 主信息

英文名:	Silibinin
中文名:	水飞蓟宾A
CAS编号:	22888-70-6
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：	白蜡树水飞蓟猫尾草天名精
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	20mg	HPLC≥98%	80	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	224	点击购买	2-8℃	现货	-
科华智慧	1g	AR，98%	192	点击购买	2-8℃	现货	-
科华智慧	5g	AR，98%	504	点击购买	2-8℃	现货	-
科华智慧	25g	AR，98%	1440	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 1.8496 -0.0580 0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.8785 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -0.2457 0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 -0.9779 -2.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 -3.7225 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 0.4216 -2.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0570 1.4730 -1.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 2.2706 -1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0022 1.6240 3.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 3.4580 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -0.5790 0.9169 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4326 -1.9054 0.2267 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8830 -1.0125 -0.3276 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4629 -1.4934 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -0.1838 -1.6081 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8793 -1.0139 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -2.3800 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 0.4991 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -0.5693 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 -2.5062 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -2.8592 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 0.2821 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -3.3039 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 0.6027 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 0.3350 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 0.8965 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 1.0946 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3980 1.1934 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 0.6920 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 1.8900 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 2.0879 1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 1.2853 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 1.5310 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 2.4858 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 1.5668 -2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -0.7564 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -1.7971 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 -1.8905 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 0.7076 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 0.4981 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -2.7400 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -1.8488 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -3.5900 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -4.3698 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 0.4455 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 0.7946 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 0.4971 2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -0.3981 -3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 2.5438 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0097 1.9937 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0643 -3.5155 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9152 1.8818 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 1.3835 3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2834 3.7525 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 1.9883 -3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 0.5052 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 1.6841 -1.9297 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-[(2R,3R)-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-/m1/s1

4.3 InChlKey

SEBFKMXJBCUCAI-HKTJVKLFSA-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)[C@@H]2[C@H](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
千斤拔	root of Philippine Flemingia	Radix Moghaniae Philippinensis
水飞蓟	Silybum Marianum	-
松针	leaf of Pine	Folium Pini

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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