CAS号:16290-07-6-山奈酚-7-O-葡萄糖苷 - kaempferol 7-O-glucoside-科华智慧

1. 主信息

英文名:	kaempferol 7-O-glucoside
中文名:	山奈酚-7-O-葡萄糖苷
CAS编号:	16290-07-6
化学分子式：	C₂₁H₂₀O₁₁
化学分子量：	448.4 g/mol
SMILES：	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	-
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	kaempferol 7-O-beta-glucoside kaempferol 7-O-glucoside

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	10mg	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 52 55 0 1 0 0 0 0 0999 V2000 3.3139 -0.7231 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 0.2849 1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 -1.6215 1.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 -1.6857 -1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 0.4773 2.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 -1.0244 -3.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 -0.1646 0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 3.8741 -0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 2.0382 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 3.5416 -1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5649 -3.2091 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 -0.8116 0.6009 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5623 -1.5926 -0.6343 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8245 -0.4735 1.5034 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3805 -0.8987 -1.3156 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6714 0.1312 0.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8398 -1.7197 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 0.8092 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.0700 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 2.0843 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 0.6087 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 1.8820 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 2.6255 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 2.4274 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 0.3389 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 1.5541 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 -0.5907 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 -1.5060 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -0.5557 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 -2.3854 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2547 -1.4351 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -2.3500 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 0.0998 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -2.6145 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -1.3672 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 0.0878 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 1.1157 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -2.6976 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -1.8697 -3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6749 -1.8298 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -0.7838 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 1.2786 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -0.8903 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -0.9233 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 2.6746 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 4.1436 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -1.5457 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 0.1515 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 1.3753 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 -3.0960 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8836 -1.3977 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0204 -3.0460 1.2835 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 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 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 46 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 24 2 0 0 0 0 11 32 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 33 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 38 1 0 0 0 0 17 39 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 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 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 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1

4.3 InChlKey

YPWHZCPMOQGCDQ-HMGRVEAOSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=C(C(=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)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 0.5 0 0
M  V30 2 C -5.19615 -6.66134e-15 0 0
M  V30 3 C -6.06218 0.5 0 0
M  V30 4 C -6.06218 1.5 0 0
M  V30 5 C -5.19615 2 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -3.4641 2 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -2.59808 3.5 0 0
M  V30 10 O -2.59808 4.5 0 0
M  V30 11 C -1.73205 3 0 0
M  V30 12 C -0.866025 3.5 0 0
M  V30 13 C -5.10703e-15 3 0 0
M  V30 14 C -3.21965e-15 2 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -1.73205 2 0 0
M  V30 17 O -2.59808 1.5 0 0
M  V30 18 O 0.866025 1.5 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 C 1.73205 4.10783e-15 0 0
M  V30 21 C 1.73205 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 2.27596e-15 -1 0 0
M  V30 24 O -0 -0 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 O -0.866025 -2.5 0 0
M  V30 27 O 0.866025 -2.5 0 0
M  V30 28 O 2.59808 -1.5 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O -0.866025 4.5 0 0
M  V30 31 O -4.33013 3.5 0 0
M  V30 32 O -6.9282 -6.21725e-15 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 32
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 31
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 30
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 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 29
M  V30 29 1 21 22
M  V30 30 1 21 28
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
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