CAS号:20344-46-1-木犀草素-5-O-葡萄糖苷 - Luteolin 5-glucoside-科华智慧

1. 主信息

英文名:	Luteolin 5-glucoside
中文名:	木犀草素-5-O-葡萄糖苷
CAS编号:	20344-46-1
化学分子式：	C₂₁H₂₀O₁₁
化学分子量：	448.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	-
结构类型：	黄酮类
其它名称或标识：	luteolin 5-O-glucopyranoside luteolin-5-O-glucoside

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	2mg	HPLC≥98%	3600	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	5200	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 52 55 0 1 0 0 0 0 0999 V2000 2.9884 0.4412 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -0.5820 -1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 1.9572 -1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 1.8482 1.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 -0.3239 -2.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 0.5337 3.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 -1.1363 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 -4.5918 0.7416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 1.2686 -1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8293 -0.1724 1.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0516 1.5340 0.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 0.9837 -0.4362 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0890 1.6315 0.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4367 0.5089 -1.3113 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0557 0.7360 1.5397 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4234 -0.2995 -0.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4483 1.4121 2.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 -1.2972 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -0.8012 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 -2.5733 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -1.5725 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 0.5394 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 -3.3472 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.8481 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 0.1304 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 0.9633 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 0.4964 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 -0.0130 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 1.3535 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1284 0.3327 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0136 1.6992 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 1.1887 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2780 0.1525 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 2.6107 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 1.3690 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -0.2097 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -1.2400 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 2.3375 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 1.6376 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 2.2484 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 2.4680 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -0.6215 -2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 0.3317 2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -2.9864 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 -3.4529 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 1.9577 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -0.6755 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 -4.7757 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 1.7546 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 2.3632 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7389 0.1705 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3038 2.1323 -0.5653 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 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 48 1 0 0 0 0 9 22 2 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 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 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 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)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

KBGKQZVCLWKUDQ-QNDFHXLGSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=CC(=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)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 -2.5 0 0
M  V30 2 C -6.9282 -3 0 0
M  V30 3 C -7.79423 -2.5 0 0
M  V30 4 C -7.79423 -1.5 0 0
M  V30 5 C -6.9282 -1 0 0
M  V30 6 C -6.06218 -1.5 0 0
M  V30 7 C -5.19615 -1 0 0
M  V30 8 C -4.33013 -1.5 0 0
M  V30 9 C -3.4641 -1 0 0
M  V30 10 O -2.59808 -1.5 0 0
M  V30 11 C -3.4641 -4.44089e-15 0 0
M  V30 12 C -4.33013 0.5 0 0
M  V30 13 O -5.19615 -5.77316e-15 0 0
M  V30 14 C -4.33013 1.5 0 0
M  V30 15 C -3.4641 2 0 0
M  V30 16 C -2.59808 1.5 0 0
M  V30 17 C -2.59808 0.5 0 0
M  V30 18 O -1.73205 -1.44329e-15 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -3.88578e-15 2 0 0
M  V30 22 C 0.866025 1.5 0 0
M  V30 23 C 0.866025 0.5 0 0
M  V30 24 O -0 -0 0 0
M  V30 25 C 1.73205 3.33067e-15 0 0
M  V30 26 O 1.73205 -1 0 0
M  V30 27 O 1.73205 2 0 0
M  V30 28 O -4.88498e-15 3 0 0
M  V30 29 O -1.73205 2 0 0
M  V30 30 O -3.4641 3 0 0
M  V30 31 O -8.66025 -1 0 0
M  V30 32 O -8.66025 -3 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 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 13
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 17
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 14
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 30
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 29
M  V30 29 1 21 22
M  V30 30 1 21 28
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 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