CAS号:548-75-4-万寿菊苷（槲皮万寿菊苷）

1. 主信息

英文名:	Quercetagitrin
中文名:	万寿菊苷（槲皮万寿菊苷）
CAS编号:	548-75-4
化学分子式：	C₂₁H₂₀O₁₃
化学分子量：	480.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥99%	768	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 54 57 0 1 0 0 0 0 0999 V2000 -3.5836 -0.1996 -0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 0.7202 1.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7342 -2.1065 1.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8785 -2.9347 -1.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -1.1955 2.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8181 -0.6242 -3.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 0.0584 0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 3.2821 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 4.2604 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 2.1564 -0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 3.7979 -0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -3.2074 -1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -3.2805 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 -1.9806 0.7386 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4456 -1.7426 -0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7052 -0.8201 1.4581 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0679 -1.3459 -1.3064 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3832 -0.4530 0.7840 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1196 -0.9896 -2.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 1.2091 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 0.4049 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 2.5008 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.8954 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 2.1849 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 2.9934 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 2.6769 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 0.5210 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 1.7391 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 -0.4761 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -1.3833 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 -0.5135 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 -2.3269 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 -1.4572 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -2.3639 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 -2.9290 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 -0.9621 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3722 0.0492 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 -2.1632 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 -1.2748 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 -0.1371 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -1.8345 -3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1468 -2.8417 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2252 -3.6312 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 -1.9681 2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 0.1218 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.5956 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 4.1397 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 4.4914 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -1.3617 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 0.1865 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 1.4534 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 -1.4809 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 -3.5456 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -4.0328 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 42 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 22 1 0 0 0 0 8 47 1 0 0 0 0 9 25 1 0 0 0 0 9 48 1 0 0 0 0 10 28 1 0 0 0 0 10 51 1 0 0 0 0 11 26 2 0 0 0 0 12 32 1 0 0 0 0 12 53 1 0 0 0 0 13 34 1 0 0 0 0 13 54 1 0 0 0 0 14 15 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 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1

4.3 InChlKey

IDTDRZPBDLMCLB-HSOQPIRZSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -0.5 0 0
M  V30 2 C 5.19615 5.77316e-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 3.55271e-15 -3 0 0
M  V30 14 C 1.88738e-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 -3.21965e-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 -2.10942e-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 -3.5 0 0
M  V30 31 O 0.866025 -4.5 0 0
M  V30 32 O 4.33013 -3.5 0 0
M  V30 33 O 6.9282 -2 0 0
M  V30 34 O 6.9282 4.88498e-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 34
M  V30 6 1 4 5
M  V30 7 1 4 33
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 32
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 16
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 31
M  V30 20 2 13 14
M  V30 21 1 13 30
M  V30 22 1 14 15
M  V30 23 1 14 18
M  V30 24 2 15 16
M  V30 25 1 16 17
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 29
M  V30 31 1 21 22
M  V30 32 1 21 28
M  V30 33 1 22 23
M  V30 34 1 22 27
M  V30 35 1 23 24
M  V30 36 1 23 25
M  V30 37 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
大白顶草	Field Groundsel	Senecio oryzetorum
金沸草	All - grass of Japanese Inula	Herba Inulae
孔雀草	French Marigold	Tagetes patula
最大万寿菊	Maxima Marigold	Tagetes maxima

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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