CAS号:29741-09-1-芹菜素-7-O-葡萄糖醛酸苷 - Apigenin 7-glucuronide-科华智慧

1. 主信息

英文名:	Apigenin 7-glucuronide
中文名:	芹菜素-7-O-葡萄糖醛酸苷
CAS编号:	29741-09-1
化学分子式：	C₂₁H₁₈O₁₁
化学分子量：	446.4 g/mol
SMILES：	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
来源：	短葶飞蓬风轮菜山莴苣金银忍冬大叶紫珠
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	apigenin-7-O-beta-D-glucuronide apigenin-7-O-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%	640	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 50 53 0 1 0 0 0 0 0999 V2000 -3.2255 0.0993 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 0.8541 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3705 -1.7244 1.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -1.0241 3.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 -2.4895 -1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 -1.3145 -3.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 0.7376 -2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -0.0137 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 4.3575 -0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 3.7875 -0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 -3.5599 -0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 -1.6485 1.0082 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2579 -0.5665 1.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1820 -1.3366 -0.4832 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8274 -0.9689 -1.0759 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9563 -0.2461 1.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9799 -0.4099 -2.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 1.2942 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 0.4292 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 2.6094 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 0.8823 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 2.1962 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 3.0655 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 2.6482 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 0.4066 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 1.6459 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -0.6337 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7831 -0.2752 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -1.9804 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7733 -1.2576 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -2.9628 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 -2.6014 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 -2.6347 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 0.3419 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 -0.5314 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 -1.8176 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 -1.1188 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2876 -2.0078 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 -1.1370 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 -3.2111 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 -0.5916 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 3.2787 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 -0.9413 -4.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 1.9684 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 4.5594 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 0.7580 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -2.2899 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 -0.9638 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 -4.0079 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 -3.1320 0.0415 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 38 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 17 2 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 9 23 1 0 0 0 0 9 45 1 0 0 0 0 10 24 2 0 0 0 0 11 32 1 0 0 0 0 11 50 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 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 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 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 44 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 46 1 0 0 0 0 29 31 2 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 32 1 0 0 0 0 31 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)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

4.3 InChlKey

JBFOLLJCGUCDQP-ZFORQUDYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=CC=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

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 -4.33013 0.5 0 0
M  V30 2 C -5.19615 -5.77316e-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 -3.77476e-15 3 0 0
M  V30 14 C -2.44249e-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 3.21965e-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 -4.88498e-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 32
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 16
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 31
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 18
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 30
M  V30 28 1 21 22
M  V30 29 1 21 29
M  V30 30 1 22 23
M  V30 31 1 22 28
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 2 25 26
M  V30 35 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
大叶紫珠	Bigleaf Beautyberry	Callicarpa macrophylla
一年蓬	Annual Fleabane	Erigeron annuus

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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