CAS号:41545-37-3-鼠李柠檬素 3-O-葡萄糖苷 - Rhamnocitrin 3-glucoside-科华智慧

1. 主信息

英文名:	Rhamnocitrin 3-glucoside
中文名:	鼠李柠檬素 3-O-葡萄糖苷
CAS编号:	41545-37-3
化学分子式：	C₂₂H₂₂O₁₁
化学分子量：	462.4 g/mol
SMILES：	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O
来源：	-
结构类型：	N/A
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	10mg	HPLC≥98%	3520	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 1.3196 1.9172 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 0.0211 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 2.2431 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 3.6495 1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.3150 -1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 3.4061 1.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -1.6902 0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 1.8255 -1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 2.5385 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 -0.5524 0.9045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -5.4447 0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 1.7907 -0.0853 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4354 3.0196 0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3066 0.9451 -1.0049 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0678 2.6244 0.9876 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9359 0.6879 -0.3793 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2506 3.8461 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -0.2428 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 -1.3797 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 0.7723 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 0.4427 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -0.7771 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 -2.4448 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 1.3344 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9815 -1.1140 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -2.4304 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -3.4678 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 0.9955 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.2263 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 -3.4382 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 -4.4757 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -4.4610 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3220 0.4005 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 1.1915 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 3.7382 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 1.4339 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 1.9796 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 0.0517 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 4.5034 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 4.4241 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 2.7642 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 4.5404 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -0.8405 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 2.8907 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 -2.0652 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -1.6466 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 -3.4928 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 1.7240 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 -3.4165 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -5.2697 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 2.6701 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1139 1.3367 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2289 -0.0223 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5333 0.5615 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -5.2771 1.6154 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 19 1 0 0 0 0 7 22 1 0 0 0 0 8 20 2 0 0 0 0 9 24 1 0 0 0 0 9 51 1 0 0 0 0 10 29 1 0 0 0 0 10 33 1 0 0 0 0 11 32 1 0 0 0 0 11 55 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 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H22O11/c1-30-11-6-12(25)15-13(7-11)31-20(9-2-4-10(24)5-3-9)21(17(15)27)33-22-19(29)18(28)16(26)14(8-23)32-22/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22+/m1/s1

4.3 InChlKey

ULVBHEFDGPIWAT-LFXZADKFSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O

4.5 lsomeric SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)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 4.33013 4.5 0 0
M  V30 2 O 3.4641 4 0 0
M  V30 3 C 3.4641 3 0 0
M  V30 4 C 4.33013 2.5 0 0
M  V30 5 C 4.33013 1.5 0 0
M  V30 6 C 3.4641 1 0 0
M  V30 7 C 2.59808 1.5 0 0
M  V30 8 C 2.59808 2.5 0 0
M  V30 9 O 1.73205 1 0 0
M  V30 10 C 1.73205 6.66134e-16 0 0
M  V30 11 C 2.59808 -0.5 0 0
M  V30 12 C 3.4641 2.66454e-15 0 0
M  V30 13 O 4.33013 -0.5 0 0
M  V30 14 O 2.59808 -1.5 0 0
M  V30 15 C 3.4641 -2 0 0
M  V30 16 C 3.4641 -3 0 0
M  V30 17 C 4.33013 -3.5 0 0
M  V30 18 C 5.19615 -3 0 0
M  V30 19 C 5.19615 -2 0 0
M  V30 20 O 4.33013 -1.5 0 0
M  V30 21 C 6.06218 -1.5 0 0
M  V30 22 O 6.9282 -2 0 0
M  V30 23 O 6.06218 -3.5 0 0
M  V30 24 O 4.33013 -4.5 0 0
M  V30 25 O 2.59808 -3.5 0 0
M  V30 26 C 0.866025 -0.5 0 0
M  V30 27 C 0.866025 -1.5 0 0
M  V30 28 C 2.9976e-15 -2 0 0
M  V30 29 C -0.866025 -1.5 0 0
M  V30 30 C -0.866025 -0.5 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 O -1.73205 -2 0 0
M  V30 33 O 5.19615 1 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 2 5 6
M  V30 7 1 5 33
M  V30 8 1 6 12
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 26
M  V30 15 1 11 12
M  V30 16 1 11 14
M  V30 17 2 12 13
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 16 25
M  V30 23 1 17 18
M  V30 24 1 17 24
M  V30 25 1 18 19
M  V30 26 1 18 23
M  V30 27 1 19 20
M  V30 28 1 19 21
M  V30 29 1 21 22
M  V30 30 1 26 31
M  V30 31 2 26 27
M  V30 32 1 27 28
M  V30 33 2 28 29
M  V30 34 1 29 30
M  V30 35 1 29 32
M  V30 36 2 30 31
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
黄芪	root of Membranous Milkvetch	Radix Astragali

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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