CAS号:53527-42-7-木犀草素-3'-葡萄糖醛酸苷 - Luteolin 3'-o-glucuronide-科华智慧

1. 主信息

英文名:	Luteolin 3'-o-glucuronide
中文名:	木犀草素-3'-葡萄糖醛酸苷
CAS编号:	53527-42-7
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)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	luteolin 3'-glucuronide luteolin 3'-O-beta-D-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	5mg	HPLC≥98%	640	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2000	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 2.5127 -0.6858 0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.6281 0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4932 -1.2203 -0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -3.3231 -0.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 1.4153 -0.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -3.9063 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -2.9011 1.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 0.1701 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 4.2683 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5299 1.9696 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 -0.3587 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 -4.1190 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 -0.9941 -0.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3127 -2.1842 -0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6578 0.3153 0.0914 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8188 -1.8883 -0.0744 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1362 0.4543 0.0365 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0440 -2.9252 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 2.2778 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 1.6016 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 3.6000 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 2.2532 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 4.2517 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 1.5404 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 3.5783 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3321 -0.0324 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 -0.5835 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 2.1864 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 1.4195 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 -0.8489 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -1.9582 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 -2.7771 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 -2.2235 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -0.9272 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -2.4266 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 0.3706 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 -1.8222 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 0.5594 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 -2.0630 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 -4.0845 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 2.2267 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 0.5801 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 -4.5983 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 5.2823 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 4.1137 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 3.2535 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 3.6884 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -2.3919 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2029 -2.8609 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6997 0.6029 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8009 -4.5309 -0.5514 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 43 1 0 0 0 0 7 18 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 9 21 1 0 0 0 0 9 47 1 0 0 0 0 10 29 2 0 0 0 0 11 30 1 0 0 0 0 11 50 1 0 0 0 0 12 32 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 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 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 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 32 33 2 0 0 0 0 33 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-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(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

JDOFZOKGCYYUER-ZFORQUDYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=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 3.4641 -3 0 0
M  V30 2 C 2.59808 -3.5 0 0
M  V30 3 C 1.73205 -3 0 0
M  V30 4 C 1.73205 -2 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 3.4641 -2 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 4.33013 -0.5 0 0
M  V30 9 C 5.19615 2.66454e-15 0 0
M  V30 10 O 5.19615 1 0 0
M  V30 11 C 6.06218 -0.5 0 0
M  V30 12 C 6.9282 6.21725e-15 0 0
M  V30 13 C 7.79423 -0.5 0 0
M  V30 14 C 7.79423 -1.5 0 0
M  V30 15 C 6.9282 -2 0 0
M  V30 16 C 6.06218 -1.5 0 0
M  V30 17 O 5.19615 -2 0 0
M  V30 18 O 8.66025 -2 0 0
M  V30 19 O 6.9282 1 0 0
M  V30 20 O 0.866025 -1.5 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 1.73205 2.22045e-16 0 0
M  V30 23 C 1.73205 1 0 0
M  V30 24 C 0.866025 1.5 0 0
M  V30 25 C 0 1 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 O -1.73205 1 0 0
M  V30 29 O -0.866025 2.5 0 0
M  V30 30 O 0.866025 2.5 0 0
M  V30 31 O 2.59808 1.5 0 0
M  V30 32 O 2.59808 -0.5 0 0
M  V30 33 O 0.866025 -3.5 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 20
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 19
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 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 32
M  V30 29 1 23 24
M  V30 30 1 23 31
M  V30 31 1 24 25
M  V30 32 1 24 30
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 2 27 28
M  V30 36 1 27 29
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
迷迭香	Rosemary	Rosmarinus officinalis

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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