CAS号:29741-10-4-木犀草素-7-O-葡萄糖醛酸苷 - Luteolin 7-glucuronide-科华智慧

1. 主信息

英文名:	Luteolin 7-glucuronide
中文名:	木犀草素-7-O-葡萄糖醛酸苷
CAS编号:	29741-10-4
化学分子式：	C₂₁H₁₈O₁₂
化学分子量：	462.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
来源：	菊花大叶紫珠龙芽草
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	luteolin-7-glucuronide

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%	1080	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 -3.3743 0.0678 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 0.8941 1.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4370 -1.8703 1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 -1.0347 3.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 -2.6442 -1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 -1.4744 -3.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 0.6377 -2.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 0.2187 0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 4.4824 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 4.0188 -0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -3.9286 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 -3.0819 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1241 -1.7418 1.0306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3809 -0.6130 1.7453 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2618 -1.4592 -0.4658 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9240 -1.0381 -1.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0934 -0.2439 1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0982 -0.5081 -2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 1.3804 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 0.5658 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 2.6924 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 1.0662 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 2.3768 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 3.1957 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 2.8793 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2198 0.6864 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 1.9280 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 -0.3041 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -1.6673 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 0.1178 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -2.6028 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6754 -0.8177 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -2.1780 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -2.7034 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 0.2681 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0274 -0.6911 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -1.8543 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -1.0841 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 -2.1352 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 -1.1785 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -3.3333 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -0.4514 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 3.3222 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 -1.1454 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 2.2872 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 4.7195 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -2.0195 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 1.1661 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7011 -0.4737 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -4.4297 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -2.6066 0.1118 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 39 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 24 1 0 0 0 0 9 46 1 0 0 0 0 10 25 2 0 0 0 0 11 31 1 0 0 0 0 11 50 1 0 0 0 0 12 33 1 0 0 0 0 12 51 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 17 1 0 0 0 0 14 35 1 0 0 0 0 15 16 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 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 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

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

4.3 InChlKey

VSUOKLTVXQRUSG-ZFORQUDYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)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 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 0.5 0 0
M  V30 2 C -5.19615 -7.10543e-15 0 0
M  V30 3 C -6.06218 0.5 0 0
M  V30 4 C -6.06218 1.5 0 0
M  V30 5 C -5.19615 2 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -3.4641 2 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -2.59808 3.5 0 0
M  V30 10 O -2.59808 4.5 0 0
M  V30 11 C -1.73205 3 0 0
M  V30 12 C -0.866025 3.5 0 0
M  V30 13 C -5.10703e-15 3 0 0
M  V30 14 C -3.21965e-15 2 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -1.73205 2 0 0
M  V30 17 O -2.59808 1.5 0 0
M  V30 18 O 0.866025 1.5 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 C 1.73205 4.10783e-15 0 0
M  V30 21 C 1.73205 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 2.27596e-15 -1 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 -1 0 0
M  V30 27 O -0.866025 -2.5 0 0
M  V30 28 O 0.866025 -2.5 0 0
M  V30 29 O 2.59808 -1.5 0 0
M  V30 30 O 2.59808 0.5 0 0
M  V30 31 O -0.866025 4.5 0 0
M  V30 32 O -6.9282 2 0 0
M  V30 33 O -6.9282 -6.66134e-15 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 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 31
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 18
M  V30 22 2 15 16
M  V30 23 1 16 17
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 30
M  V30 29 1 21 22
M  V30 30 1 21 29
M  V30 31 1 22 23
M  V30 32 1 22 28
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 2 25 26
M  V30 36 1 25 27
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
骨碎补	rhizome of Heartleaf Dryria	Rhizoma Dryriae
虎杖	rhizome of Gaint Knotweed	Rhizoma Polygoni cuspidati
荆芥	all-grass of Fineleaf Schizonepeta	Herba Schizonepetae
菊花	Chrysanthemum Flower	Flos Chrysanthemi
麻黄	Ephedra	Herba Ephedrae

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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