CAS号:20126-59-4-香叶木素-7-O-β-D-葡萄糖苷 - Diosmetin 7-O-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	Diosmetin 7-O-beta-D-glucopyranoside
中文名:	香叶木素-7-O-β-D-葡萄糖苷
CAS编号:	20126-59-4
化学分子式：	C₂₂H₂₂O₁₁
化学分子量：	462.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	菊花
结构类型：	黄酮类/二氢黄酮类
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	700	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 55 58 0 1 0 0 0 0 0999 V2000 3.3536 -1.0143 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 1.2965 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 -1.4739 -0.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -3.7636 -0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 0.9605 -1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -3.0996 1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 0.5254 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 5.0408 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 4.5182 -0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4306 -3.0435 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1101 -0.5830 0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 -1.3922 -0.8887 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0632 -2.4971 0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1503 -0.0108 -0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5775 -2.3140 0.3636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6678 0.0295 -0.0057 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0890 -3.3358 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 1.7931 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 0.9208 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 3.1731 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 1.4317 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 2.8103 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 3.6870 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 3.3217 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 1.0042 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 2.3063 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 -0.0551 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 0.1770 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 -1.2938 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8385 -0.8233 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 -2.2942 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4971 -2.0591 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5731 -3.9430 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -1.5480 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 -2.4897 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 0.2746 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 -2.4200 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 -0.0877 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 -3.2403 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 -4.3602 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2090 -2.3657 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 -3.7823 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 0.7220 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -2.1868 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -0.1576 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 3.8480 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 2.6786 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 5.2796 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1681 1.1203 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -1.5026 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 -3.2537 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6542 -1.3655 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8327 -3.4020 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 -4.5112 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 -4.6428 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 48 1 0 0 0 0 9 24 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 30 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

4.3 InChlKey

WKUHPOMCLBLCOV-MIUGBVLSSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.3923 1 0 0
M  V30 2 O 9.52628 1.5 0 0
M  V30 3 C 8.66025 1 0 0
M  V30 4 C 8.66025 9.76996e-15 0 0
M  V30 5 C 7.79423 -0.5 0 0
M  V30 6 C 6.9282 9.76996e-15 0 0
M  V30 7 C 6.9282 1 0 0
M  V30 8 C 7.79423 1.5 0 0
M  V30 9 C 6.06218 -0.5 0 0
M  V30 10 C 6.06218 -1.5 0 0
M  V30 11 C 5.19615 -2 0 0
M  V30 12 O 5.19615 -3 0 0
M  V30 13 C 4.33013 -1.5 0 0
M  V30 14 C 3.4641 -2 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C 2.59808 -0.5 0 0
M  V30 17 C 3.4641 4.66294e-15 0 0
M  V30 18 C 4.33013 -0.5 0 0
M  V30 19 O 5.19615 8.43769e-15 0 0
M  V30 20 O 1.73205 2.88658e-15 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 5.10703e-15 -2 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -1.73205 -7.77156e-15 0 0
M  V30 28 O -2.59808 -0.5 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O 7.99361e-15 -3 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 3.4641 -3 0 0
M  V30 33 O 9.52628 -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 33
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 32
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
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