CAS号:116872-05-0-木兰苷B - [2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate-科华智慧

1. 主信息

英文名:	[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
中文名:	木兰苷B
CAS编号:	116872-05-0
化学分子式：	C₃₅H₄₆O₂₀
化学分子量：	786.7 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1600	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

补充中

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4. 国际命名与标识

4.1 IUPAC Name

[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3

4.3 InChlKey

MGCIVWNKCIWQHX-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 59 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 -1.5 0 0
M  V30 2 C -3.4641 -2 0 0
M  V30 3 C -3.4641 -3 0 0
M  V30 4 C -4.33013 -3.5 0 0
M  V30 5 C -5.19615 -3 0 0
M  V30 6 C -5.19615 -2 0 0
M  V30 7 O -4.33013 -1.5 0 0
M  V30 8 O -6.06218 -1.5 0 0
M  V30 9 C -6.06218 -0.5 0 0
M  V30 10 C -5.19615 -7.99361e-15 0 0
M  V30 11 C -5.19615 1 0 0
M  V30 12 C -6.06218 1.5 0 0
M  V30 13 O -6.9282 1 0 0
M  V30 14 C -6.9282 -1.06581e-14 0 0
M  V30 15 O -7.79423 -0.5 0 0
M  V30 16 C -7.79423 -1.5 0 0
M  V30 17 C -8.66025 -2 0 0
M  V30 18 C -8.66025 -3 0 0
M  V30 19 C -7.79423 -3.5 0 0
M  V30 20 C -7.79423 -4.5 0 0
M  V30 21 C -8.66025 -5 0 0
M  V30 22 C -9.52628 -4.5 0 0
M  V30 23 C -9.52628 -3.5 0 0
M  V30 24 O -8.66025 -6 0 0
M  V30 25 O -6.9282 -5 0 0
M  V30 26 C -6.06218 2.5 0 0
M  V30 27 O -6.9282 3 0 0
M  V30 28 C -7.79423 2.5 0 0
M  V30 29 C -8.66025 3 0 0
M  V30 30 C -9.52628 2.5 0 0
M  V30 31 C -9.52628 1.5 0 0
M  V30 32 C -8.66025 1 0 0
M  V30 33 O -7.79423 1.5 0 0
M  V30 34 C -8.66025 -1.42109e-14 0 0
M  V30 35 O -9.52628 -0.5 0 0
M  V30 36 O -10.3923 1 0 0
M  V30 37 O -10.3923 3 0 0
M  V30 38 O -8.66025 4 0 0
M  V30 39 O -4.33013 1.5 0 0
M  V30 40 O -4.33013 -0.5 0 0
M  V30 41 C -3.4641 -5.10703e-15 0 0
M  V30 42 O -3.4641 1 0 0
M  V30 43 C -2.59808 -0.5 0 0
M  V30 44 C -1.73205 -3.21965e-15 0 0
M  V30 45 C -0.866025 -0.5 0 0
M  V30 46 C -0.866025 -1.5 0 0
M  V30 47 C 1.9984e-15 -2 0 0
M  V30 48 C 0.866025 -1.5 0 0
M  V30 49 C 0.866025 -0.5 0 0
M  V30 50 C 0 -0 0 0
M  V30 51 O 1.73205 -2 0 0
M  V30 52 O 1.33227e-15 -3 0 0
M  V30 53 O -6.06218 -3.5 0 0
M  V30 54 O -4.33013 -4.5 0 0
M  V30 55 O -2.59808 -3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 55
M  V30 6 1 4 5
M  V30 7 1 4 54
M  V30 8 1 5 6
M  V30 9 1 5 53
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 40
M  V30 17 1 11 12
M  V30 18 1 11 39
M  V30 19 1 12 13
M  V30 20 1 12 26
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 23
M  V30 27 2 18 19
M  V30 28 1 19 20
M  V30 29 2 20 21
M  V30 30 1 20 25
M  V30 31 1 21 22
M  V30 32 1 21 24
M  V30 33 2 22 23
M  V30 34 1 26 27
M  V30 35 1 27 28
M  V30 36 1 28 33
M  V30 37 1 28 29
M  V30 38 1 29 30
M  V30 39 1 29 38
M  V30 40 1 30 31
M  V30 41 1 30 37
M  V30 42 1 31 32
M  V30 43 1 31 36
M  V30 44 1 32 33
M  V30 45 1 32 34
M  V30 46 1 34 35
M  V30 47 1 40 41
M  V30 48 2 41 42
M  V30 49 1 41 43
M  V30 50 2 43 44
M  V30 51 1 44 45
M  V30 52 1 45 50
M  V30 53 2 45 46
M  V30 54 1 46 47
M  V30 55 2 47 48
M  V30 56 1 47 52
M  V30 57 1 48 49
M  V30 58 1 48 51
M  V30 59 2 49 50
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)

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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