CAS号:142797-34-0-水飞蓟宾B - Silibinin B-科华智慧

1. 主信息

英文名:	Silibinin B
中文名:	水飞蓟宾B
CAS编号:	142797-34-0
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	5mg	HPLC≥98%	2000	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 1.8812 -0.2914 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -2.7833 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 0.1034 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -2.0364 -2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 -3.1242 2.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 -0.6440 -2.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2215 0.9233 -1.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 3.1091 0.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 2.9635 2.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 3.1419 -1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -0.9323 -0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4150 -1.7371 0.8107 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9092 -1.0861 0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4739 -1.5288 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 -0.8360 -1.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8960 -1.1258 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -2.3376 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 0.1574 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -0.7129 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 -2.4235 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -2.7538 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -0.3730 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 -3.1604 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 0.4735 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 0.6755 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 1.1453 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.1736 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 1.0889 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 1.5245 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 2.1501 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 1.1783 -2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0235 2.1432 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 1.9219 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 2.1665 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5222 2.8467 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -1.6140 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 -1.1152 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 -1.8656 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 -0.0621 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.2447 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 -1.7079 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 -3.1484 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 -3.4015 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -4.1124 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 1.1474 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 -0.5897 -2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 1.6980 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -2.7274 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 1.1790 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 2.4033 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 -3.7616 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8219 0.3247 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3326 3.3049 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4028 2.9921 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5067 2.7162 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 1.9563 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5636 3.7044 2.6365 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-[(2S,3S)-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-WAABAYLZSA-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	-

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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