CAS号:31002-12-7-7-O-甲基杧果苷 - 7-O-Methylmangiferin-科华智慧

1. 主信息

英文名:	7-O-Methylmangiferin
中文名:	7-O-甲基杧果苷
CAS编号:	31002-12-7
化学分子式：	C₂₀H₂₀O₁₁
化学分子量：	436.4 g/mol
SMILES：	COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O
来源：	远志短柱肖菝葜
结构类型：	呫吨酮类
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%	1120	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 3.3868 0.0495 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 0.4008 2.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 -1.7933 2.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 -1.3973 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 0.2535 -3.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 -1.3624 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 1.9165 0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 3.2954 0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 -2.0287 -0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5089 -1.8632 -0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1092 0.8420 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -0.2939 1.4275 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8442 -0.7223 1.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0247 0.6410 0.2599 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2201 -1.2144 -0.0335 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7881 -0.2054 -1.0991 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5417 0.9526 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 -0.7241 -2.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -0.0799 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 2.2764 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 0.2216 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 1.5434 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 2.5726 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -0.8458 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -0.4257 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 0.9335 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 -1.3682 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 1.3545 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 -0.9415 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 0.4171 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0469 -2.4045 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -1.1981 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 0.0935 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.5708 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 -2.1899 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 0.7457 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 -1.6403 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 -0.9175 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 1.1963 2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 -2.5366 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 -0.5346 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 3.6033 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 -0.0987 -4.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -1.9855 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 4.1390 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 -2.4294 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 2.4144 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1269 1.8112 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8339 -3.1156 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4839 -1.6131 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2712 -2.9344 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 8 45 1 0 0 0 0 9 24 2 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 11 30 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 31 49 1 0 0 0 0 31 50 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

1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

4.2 InChl

InChI=1S/C20H20O11/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)13(17(26)14(11)15(6)24)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1

4.3 InChlKey

INBSFHNHCNZEOY-PQSJUMPYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)[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 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 -1.5 0 0
M  V30 2 O 6.9282 -1 0 0
M  V30 3 C 6.06218 -1.5 0 0
M  V30 4 C 6.06218 -2.5 0 0
M  V30 5 C 5.19615 -3 0 0
M  V30 6 C 4.33013 -2.5 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 5.19615 -1 0 0
M  V30 9 C 3.4641 -1 0 0
M  V30 10 O 3.4641 -8.88178e-16 0 0
M  V30 11 C 2.59808 -1.5 0 0
M  V30 12 C 2.59808 -2.5 0 0
M  V30 13 O 3.4641 -3 0 0
M  V30 14 C 1.73205 -3 0 0
M  V30 15 C 0.866025 -2.5 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 C 1.73205 -1 0 0
M  V30 18 O 1.73205 -5.55112e-16 0 0
M  V30 19 C 2.22045e-16 -1 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -1.73205 -1 0 0
M  V30 22 C -1.73205 -8.88178e-16 0 0
M  V30 23 C -0.866025 0.5 0 0
M  V30 24 O -0 -0 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 O -1.73205 2 0 0
M  V30 27 O -2.59808 0.5 0 0
M  V30 28 O -2.59808 -1.5 0 0
M  V30 29 O -0.866025 -2.5 0 0
M  V30 30 O 4.44089e-16 -3 0 0
M  V30 31 O 6.9282 -3 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 31
M  V30 7 2 5 6
M  V30 8 1 6 13
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 17
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 30
M  V30 21 2 16 17
M  V30 22 1 16 19
M  V30 23 1 17 18
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 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