CAS号:1392495-12-3-- - 3,7-Bis[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one-科华智慧

1. 主信息

英文名:	3,7-Bis[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
中文名:	-
CAS编号:	1392495-12-3
化学分子式：	C₃₉H₅₀O₂₄
化学分子量：	902.8 g/mol
SMILES：	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
来源：	-
结构类型：	黄酮醇类
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

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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

7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C39H50O24/c1-11-32(61-38-28(51)24(47)21(44)18(9-40)59-38)26(49)30(53)36(55-11)57-15-7-16(43)20-17(8-15)58-34(13-3-5-14(42)6-4-13)35(23(20)46)63-37-31(54)27(50)33(12(2)56-37)62-39-29(52)25(48)22(45)19(10-41)60-39/h3-8,11-12,18-19,21-22,24-33,36-45,47-54H,9-10H2,1-2H3/t11-,12+,18-,19+,21-,22+,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,36+,37-,38+,39-/m0/s1

4.3 InChlKey

VTRMLQBPGVHEHN-ZKNWTKPTSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 69 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -2.5 0 0
M  V30 2 C 2.59808 -1.5 0 0
M  V30 3 C 1.73205 -1 0 0
M  V30 4 C 1.73205 -8.71525e-15 0 0
M  V30 5 C 2.59808 0.5 0 0
M  V30 6 C 3.4641 -1.56541e-14 0 0
M  V30 7 O 3.4641 -1 0 0
M  V30 8 O 4.33013 0.5 0 0
M  V30 9 C 5.19615 -2.17049e-14 0 0
M  V30 10 C 5.19615 -1 0 0
M  V30 11 C 6.06218 -1.5 0 0
M  V30 12 C 6.9282 -1 0 0
M  V30 13 C 6.9282 -2.77556e-14 0 0
M  V30 14 C 6.06218 0.5 0 0
M  V30 15 O 7.79423 0.5 0 0
M  V30 16 C 8.66025 -3.29181e-14 0 0
M  V30 17 C 8.66025 -1 0 0
M  V30 18 C 7.79423 -1.5 0 0
M  V30 19 O 7.79423 -2.5 0 0
M  V30 20 O 9.52628 -1.5 0 0
M  V30 21 C 9.52628 -2.5 0 0
M  V30 22 C 10.3923 -3 0 0
M  V30 23 C 10.3923 -4 0 0
M  V30 24 C 9.52628 -4.5 0 0
M  V30 25 C 8.66025 -4 0 0
M  V30 26 O 8.66025 -3 0 0
M  V30 27 C 7.79423 -4.5 0 0
M  V30 28 O 9.52628 -5.5 0 0
M  V30 29 C 8.66025 -6 0 0
M  V30 30 C 8.66025 -7 0 0
M  V30 31 C 7.79423 -7.5 0 0
M  V30 32 C 6.9282 -7 0 0
M  V30 33 C 6.9282 -6 0 0
M  V30 34 O 7.79423 -5.5 0 0
M  V30 35 C 6.06218 -5.5 0 0
M  V30 36 O 5.19615 -6 0 0
M  V30 37 O 6.06218 -7.5 0 0
M  V30 38 O 7.79423 -8.5 0 0
M  V30 39 O 9.52628 -7.5 0 0
M  V30 40 O 11.2583 -4.5 0 0
M  V30 41 O 11.2583 -2.5 0 0
M  V30 42 C 9.52628 0.5 0 0
M  V30 43 C 10.3923 -3.71925e-14 0 0
M  V30 44 C 11.2583 0.5 0 0
M  V30 45 C 11.2583 1.5 0 0
M  V30 46 C 10.3923 2 0 0
M  V30 47 C 9.52628 1.5 0 0
M  V30 48 O 12.1244 2 0 0
M  V30 49 O 6.06218 -2.5 0 0
M  V30 50 O 2.59808 1.5 0 0
M  V30 51 O 0.866025 0.5 0 0
M  V30 52 O 0.866025 -1.5 0 0
M  V30 53 C -4.51896e-15 -1 0 0
M  V30 54 C -0.866025 -1.5 0 0
M  V30 55 C -1.73205 -1 0 0
M  V30 56 C -1.73205 8.27116e-15 0 0
M  V30 57 C -0.866025 0.5 0 0
M  V30 58 O 0 0 0 0
M  V30 59 C -0.866025 1.5 0 0
M  V30 60 O -1.73205 2 0 0
M  V30 61 O -2.59808 0.5 0 0
M  V30 62 O -2.59808 -1.5 0 0
M  V30 63 O -0.866025 -2.5 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 52
M  V30 6 1 4 5
M  V30 7 1 4 51
M  V30 8 1 5 6
M  V30 9 1 5 50
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 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 49
M  V30 18 1 12 18
M  V30 19 1 12 13
M  V30 20 2 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 2 16 17
M  V30 24 1 16 42
M  V30 25 1 17 18
M  V30 26 1 17 20
M  V30 27 2 18 19
M  V30 28 1 20 21
M  V30 29 1 21 26
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 41
M  V30 33 1 23 24
M  V30 34 1 23 40
M  V30 35 1 24 25
M  V30 36 1 24 28
M  V30 37 1 25 26
M  V30 38 1 25 27
M  V30 39 1 28 29
M  V30 40 1 29 34
M  V30 41 1 29 30
M  V30 42 1 30 31
M  V30 43 1 30 39
M  V30 44 1 31 32
M  V30 45 1 31 38
M  V30 46 1 32 33
M  V30 47 1 32 37
M  V30 48 1 33 34
M  V30 49 1 33 35
M  V30 50 1 35 36
M  V30 51 1 42 47
M  V30 52 2 42 43
M  V30 53 1 43 44
M  V30 54 2 44 45
M  V30 55 1 45 46
M  V30 56 1 45 48
M  V30 57 2 46 47
M  V30 58 1 52 53
M  V30 59 1 53 58
M  V30 60 1 53 54
M  V30 61 1 54 55
M  V30 62 1 54 63
M  V30 63 1 55 56
M  V30 64 1 55 62
M  V30 65 1 56 57
M  V30 66 1 56 61
M  V30 67 1 57 58
M  V30 68 1 57 59
M  V30 69 1 59 60
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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