CAS号:142796-22-3-异水飞蓟宾B - Isosilybin B-科华智慧

1. 主信息

英文名:	Isosilybin B
中文名:	异水飞蓟宾B
CAS编号:	142796-22-3
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=CC(=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：	7-(4-bromobenzoyl)isosilybin A isosilybin A isosilybin B

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%	2800	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 -1.2958 0.3567 1.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 0.3129 -1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 0.7908 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -2.8226 -0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -0.0645 3.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4579 -2.7947 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7228 -1.5479 0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3151 -1.7913 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6140 3.1793 0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8468 0.5209 -0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 0.8758 0.0383 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7145 0.1497 1.2895 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9783 -0.4394 -0.8056 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4752 -0.2464 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -1.6134 0.0986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6361 0.1522 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 0.1205 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7343 0.7773 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -0.0154 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 0.6724 2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.3061 -2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 -1.7264 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -0.1236 -2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 -0.4482 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 0.7375 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3465 -0.4733 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 1.9375 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9865 -0.4212 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 1.9582 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7279 -0.5640 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8841 1.8470 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 1.9885 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 0.8008 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4967 0.5961 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7483 -2.3756 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 1.9338 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -0.9366 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -0.6136 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -1.4865 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.0363 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 0.5502 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 1.7289 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -0.4895 -3.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 -0.1623 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 -1.3842 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0394 2.9188 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 2.8865 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -3.5286 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4712 2.7587 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7359 0.8227 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 0.0473 3.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 -2.3347 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5608 3.0147 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2114 1.4216 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4997 -1.7439 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8981 -2.5305 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1990 -3.3465 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 11 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)-2-(4-hydroxy-3-methoxyphenyl)-3-(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)33-18-7-12(3-5-16(18)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

FDQAOULAVFHKBX-WAABAYLZSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=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=CC(=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 7.79423 4.5 0 0
M  V30 2 O 6.9282 4 0 0
M  V30 3 C 6.9282 3 0 0
M  V30 4 C 7.79423 2.5 0 0
M  V30 5 C 7.79423 1.5 0 0
M  V30 6 C 6.9282 1 0 0
M  V30 7 C 6.06218 1.5 0 0
M  V30 8 C 6.06218 2.5 0 0
M  V30 9 C 5.19615 1 0 0
M  V30 10 C 5.19615 -1.77636e-15 0 0
M  V30 11 O 4.33013 -0.5 0 0
M  V30 12 C 3.4641 -2.22045e-16 0 0
M  V30 13 C 3.4641 1 0 0
M  V30 14 O 4.33013 1.5 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 1.73205 1 0 0
M  V30 17 C 1.73205 -7.77156e-16 0 0
M  V30 18 C 2.59808 -0.5 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C -1.77636e-15 -2 0 0
M  V30 22 O -2.66454e-15 -3 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -1.73205 -2 0 0
M  V30 25 C -2.59808 -1.5 0 0
M  V30 26 C -2.59808 -0.5 0 0
M  V30 27 C -1.73205 6.66134e-16 0 0
M  V30 28 C -0.866025 -0.5 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 O -3.4641 1.33227e-15 0 0
M  V30 31 O -1.73205 -3 0 0
M  V30 32 O 1.73205 -2 0 0
M  V30 33 C 6.06218 -0.5 0 0
M  V30 34 O 6.06218 -1.5 0 0
M  V30 35 O 8.66025 3 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 2 17 18
M  V30 23 1 17 19
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