CAS号:22688-78-4-山柰酚-3-O-β-D-葡萄糖醛酸苷 - Kaempferol 3-glucuronide-科华智慧

1. 主信息

英文名:	Kaempferol 3-glucuronide
中文名:	山柰酚-3-O-β-D-葡萄糖醛酸苷
CAS编号:	22688-78-4
化学分子式：	C₂₁H₁₈O₁₂
化学分子量：	462.4 g/mol
SMILES：	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
来源：	翻白草
结构类型：	黄酮醇类/二氢黄酮醇类
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)	购买	环境要求	货期	说明
科华智慧	1mg	HPLC≥98%	1080	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	2304	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 51 54 0 1 0 0 0 0 0999 V2000 1.6195 -1.8103 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 0.0788 1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2959 0.0205 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 1.6301 0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 -2.3177 -1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 -4.4755 -1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 1.4049 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -4.3613 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -2.0561 1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -3.1417 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6859 -0.4126 -1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 5.9480 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -0.3431 -0.2077 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9177 0.2150 0.6950 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9558 -1.8689 -0.2854 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5565 -0.3868 0.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5346 -2.3371 -0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4106 -3.8150 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 0.1650 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 1.2741 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -1.0193 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -0.8789 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 0.3318 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 2.4984 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 -1.9387 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 0.4909 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 2.6791 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 3.4775 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 -1.7774 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 -0.5650 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 3.8382 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 4.6365 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 4.8169 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 0.0975 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 0.0292 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -2.3051 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -0.0712 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -2.0906 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 0.9895 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 2.0130 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -1.9415 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 -5.4485 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 1.4372 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 1.9295 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 3.3511 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7905 -2.5973 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 3.9669 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 5.3953 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -3.1405 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7664 0.4859 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 5.9056 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 18 2 0 0 0 0 9 21 2 0 0 0 0 10 25 1 0 0 0 0 10 49 1 0 0 0 0 11 30 1 0 0 0 0 11 50 1 0 0 0 0 12 33 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 43 1 0 0 0 0 27 31 1 0 0 0 0 27 44 1 0 0 0 0 28 32 2 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 31 33 2 0 0 0 0 31 47 1 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1

4.3 InChlKey

FNTJVYCFNVUBOL-ZUGPOPFOSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)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 1.73205 3 0 0
M  V30 2 C 1.73205 4 0 0
M  V30 3 C 2.59808 4.5 0 0
M  V30 4 C 3.4641 4 0 0
M  V30 5 C 3.4641 3 0 0
M  V30 6 C 2.59808 2.5 0 0
M  V30 7 C 2.59808 1.5 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 C 1.73205 3.44169e-15 0 0
M  V30 10 O 0.866025 -0.5 0 0
M  V30 11 C 2.59808 -0.5 0 0
M  V30 12 C 2.59808 -1.5 0 0
M  V30 13 C 3.4641 -2 0 0
M  V30 14 C 4.33013 -1.5 0 0
M  V30 15 C 4.33013 -0.5 0 0
M  V30 16 C 3.4641 6.88338e-15 0 0
M  V30 17 O 3.4641 1 0 0
M  V30 18 O 5.19615 -2 0 0
M  V30 19 O 1.73205 -2 0 0
M  V30 20 O 0.866025 1.5 0 0
M  V30 21 C -7.21645e-16 1 0 0
M  V30 22 C -0.866025 1.5 0 0
M  V30 23 C -1.73205 1 0 0
M  V30 24 C -1.73205 -7.77156e-16 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O 0 0 0 0
M  V30 27 C -0.866025 -1.5 0 0
M  V30 28 O 1.44329e-15 -2 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O -2.59808 -0.5 0 0
M  V30 31 O -2.59808 1.5 0 0
M  V30 32 O -0.866025 2.5 0 0
M  V30 33 O 2.59808 5.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 33
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 20
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 19
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 18
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 1 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 32
M  V30 29 1 23 24
M  V30 30 1 23 31
M  V30 31 1 24 25
M  V30 32 1 24 30
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 2 27 28
M  V30 36 1 27 29
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