CAS号:482-35-9-槲皮素-3-O-葡萄糖苷（异槲皮苷）

1. 主信息

英文名:	Isoquercetin
中文名:	槲皮素-3-O-葡萄糖苷（异槲皮苷）
CAS编号:	482-35-9
化学分子式：	C₂₁H₂₀O₁₂
化学分子量：	464.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	楝枇杷锁阳合欢艾纳香
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	2-(3,4-dihydroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one 4H-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy flavone, 3,3',4',5,7-pentahydroxy-, 3-beta-D-glucofuranoside isoquercetin isoquercitin

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%	450	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 53 56 0 1 0 0 0 0 0999 V2000 0.8579 2.1018 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.2617 -1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 2.7571 -0.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 3.9702 1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 0.1266 -1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 3.4003 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -1.7256 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 1.9212 -1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 2.4345 -1.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4913 -0.9553 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -3.2112 2.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -5.1300 0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 2.1890 -0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9090 3.3346 0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8568 1.3252 -1.1437 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6023 2.8147 0.9852 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5402 0.9397 -0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7219 3.9531 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -0.1160 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -1.3019 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 0.8283 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 0.3782 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 -0.8811 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -2.3029 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 1.1961 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -1.3318 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -2.2883 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -3.2656 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 0.7433 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 -0.5181 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 -3.2360 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -4.2131 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -4.1984 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 1.5808 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 4.0805 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 1.8499 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 2.1391 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 0.2732 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 4.6338 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 4.5280 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 3.2892 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 4.8248 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 -0.4143 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 2.8881 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -2.3154 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -1.5485 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -3.2898 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1230 1.3736 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -4.9573 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 2.6460 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3620 -1.8463 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -3.9356 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -5.7123 -0.4935 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 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 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 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 31 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 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 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 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 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 49 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)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

4.3 InChlKey

OVSQVDMCBVZWGM-QSOFNFLRSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=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)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 -1.73205 -3 0 0
M  V30 2 C -1.73205 -4 0 0
M  V30 3 C -2.59808 -4.5 0 0
M  V30 4 C -3.4641 -4 0 0
M  V30 5 C -3.4641 -3 0 0
M  V30 6 C -2.59808 -2.5 0 0
M  V30 7 C -2.59808 -1.5 0 0
M  V30 8 C -1.73205 -1 0 0
M  V30 9 C -1.73205 -3.33067e-15 0 0
M  V30 10 O -0.866025 0.5 0 0
M  V30 11 C -2.59808 0.5 0 0
M  V30 12 C -2.59808 1.5 0 0
M  V30 13 C -3.4641 2 0 0
M  V30 14 C -4.33013 1.5 0 0
M  V30 15 C -4.33013 0.5 0 0
M  V30 16 C -3.4641 -5.77316e-15 0 0
M  V30 17 O -3.4641 -1 0 0
M  V30 18 O -5.19615 2 0 0
M  V30 19 O -1.73205 2 0 0
M  V30 20 O -0.866025 -1.5 0 0
M  V30 21 C 3.88578e-16 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 1.73205 -1 0 0
M  V30 24 C 1.73205 -4.44089e-16 0 0
M  V30 25 C 0.866025 0.5 0 0
M  V30 26 O 0 -0 0 0
M  V30 27 C 0.866025 1.5 0 0
M  V30 28 O -1.11022e-16 2 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O 2.59808 -1.5 0 0
M  V30 31 O 0.866025 -2.5 0 0
M  V30 32 O -4.33013 -4.5 0 0
M  V30 33 O -2.59808 -5.5 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 33
M  V30 6 1 4 5
M  V30 7 1 4 32
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 20
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 19
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 1 14 18
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
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
八角茴香	Chinese Star Anise	Fructus Anisi Stellati
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
白鲜皮	Dictamni Cortex	-
北沙参	root of Coastal Glehnia	Radix Glehniae
草果	Tsaoko	Fructus tsaoko
柴胡	root of Chinese Thorowax	Radix Bupleuri
车前子	seed of Asiatic pantain	Semen Plantaginis
垂盆草	all - grass of Stringy stonecrop	Herba Sedi sarmentosi
大花红景天	Bigflower Rhodiola	Rhodiola crenulata [Syn. Rhodiola euryphylla]

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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