CAS号:5041-82-7-异鼠李素-3-O-葡萄糖苷 - isorhamnetin 3-O-glucoside-科华智慧

1. 主信息

英文名:	isorhamnetin 3-O-glucoside
中文名:	异鼠李素-3-O-葡萄糖苷
CAS编号:	5041-82-7
化学分子式：	C₂₂H₂₂O₁₂
化学分子量：	478.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	枸骨杜仲中国沙棘青葙狗枣猕猴桃
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	isorhamnetin 3-O-beta-D-glucopyranoside isorhamnetin 3-O-glucoside isorhamnetin-3-Glu

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%	1600	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 56 59 0 1 0 0 0 0 0999 V2000 0.5190 -2.2354 0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -0.4282 1.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -3.2952 1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 -4.3344 -1.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -0.5701 1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -3.3477 -2.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 1.8466 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 -1.8652 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 -2.1185 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 2.8994 -2.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4579 1.5507 -1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 4.7182 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3503 -2.6067 0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4533 -3.6523 -0.3245 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5437 -1.6859 1.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2241 -2.9927 -0.9542 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2941 -1.1572 0.5498 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2556 -4.0269 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 0.0792 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 1.2937 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -0.7524 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -0.1656 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.1092 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 2.1892 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 -0.8705 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 1.6885 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 2.1245 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 3.1024 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 -0.2892 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3451 0.9878 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 2.9726 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 3.9504 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 3.8855 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 1.9960 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -2.0271 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -4.3938 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -2.2129 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -2.3189 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -0.4931 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 -4.6969 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -4.6267 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -3.8052 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -5.1390 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 0.0119 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -2.8137 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 2.6837 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 1.4236 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 3.1647 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3558 -0.8311 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 4.6568 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -2.4236 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2307 2.4337 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 5.2782 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 0.9701 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 2.2772 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8842 2.0478 -2.8795 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 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 18 1 0 0 0 0 6 45 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 11 30 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 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 18 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 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 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 32 2 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1

4.3 InChlKey

CQLRUIIRRZYHHS-LFXZADKFSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 6.9282 1 0 0
M  V30 2 O 6.06218 1.5 0 0
M  V30 3 C 5.19615 1 0 0
M  V30 4 C 5.19615 8.88178e-16 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 3.4641 1.33227e-15 0 0
M  V30 7 C 3.4641 1 0 0
M  V30 8 C 4.33013 1.5 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 1.73205 1 0 0
M  V30 11 C 0.866025 1.5 0 0
M  V30 12 O 1.16573e-15 1 0 0
M  V30 13 C 0.866025 2.5 0 0
M  V30 14 C 1.77636e-15 3 0 0
M  V30 15 C 1.11022e-15 4 0 0
M  V30 16 C 0.866025 4.5 0 0
M  V30 17 C 1.73205 4 0 0
M  V30 18 C 1.73205 3 0 0
M  V30 19 O 2.59808 2.5 0 0
M  V30 20 O 0.866025 5.5 0 0
M  V30 21 O -0.866025 2.5 0 0
M  V30 22 O 1.73205 7.77156e-16 0 0
M  V30 23 C 0.866025 -0.5 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 2.66454e-15 -2 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C -0.866025 -0.5 0 0
M  V30 28 O -0 -0 0 0
M  V30 29 C -1.73205 -2.66454e-15 0 0
M  V30 30 O -2.59808 -0.5 0 0
M  V30 31 O -1.73205 -2 0 0
M  V30 32 O 3.77476e-15 -3 0 0
M  V30 33 O 1.73205 -2 0 0
M  V30 34 O 6.06218 -0.5 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 34
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 22
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 21
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 20
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 22 23
M  V30 27 1 23 28
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 30 1 24 33
M  V30 31 1 25 26
M  V30 32 1 25 32
M  V30 33 1 26 27
M  V30 34 1 26 31
M  V30 35 1 27 28
M  V30 36 1 27 29
M  V30 37 1 29 30
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
白果叶	Ginkgo Leaf	Ginkgo biloba
柴胡	root of Chinese Thorowax	Radix Bupleuri
枸骨叶	Folium Ilicis Cornutae	-
槲寄生	Colored Mistletoe Herb	Herba Visci
金盏菊花	Calendula Officilis	-
菊花	Chrysanthemum Flower	Flos Chrysanthemi
沙棘	fruit of seabuckthorn	fructus hippophae
茵陈	Virgate Wormwood Herb	Herba Artemisiae Scopariae
银杏叶	Ginkgo Folium	-

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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