CAS号:28757-27-9-芹菜素-5-O-葡萄糖苷 - Apigenin 5-O-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	Apigenin 5-O-beta-D-glucopyranoside
中文名:	芹菜素-5-O-葡萄糖苷
CAS编号:	28757-27-9
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	-
结构类型：	黄酮类
其它名称或标识：	-

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%	3600	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 2.7868 0.4512 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -0.5990 -1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 1.9517 -1.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 1.8794 1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 -0.3479 -2.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.5773 3.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -1.1466 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -4.5850 0.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 1.2424 -1.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2648 1.5043 0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 0.9858 -0.5472 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8896 1.6489 0.7473 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1755 0.4971 -1.3809 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8800 0.7599 1.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1893 -0.3031 -0.5301 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3079 1.4504 2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -1.3094 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -0.8152 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -2.5785 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -1.5814 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 0.5180 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -3.3472 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -2.8499 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 0.1132 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 0.9406 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 0.4781 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 1.3219 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -0.0188 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 1.6667 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3162 0.3260 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 1.1689 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 0.1590 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 2.6240 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 1.3499 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -0.1804 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 -1.2384 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.6874 3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 2.3711 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 2.2522 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 2.5074 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -0.6539 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 0.3650 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 -2.9903 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -3.4507 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 1.9298 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -4.7685 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 1.7128 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 -0.6706 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7577 2.3201 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8510 -0.0636 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5476 2.0930 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 21 2 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 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 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

ZFPMFULXUJZHFG-QNDFHXLGSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=CC=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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 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 9.32587e-15 0 0
M  V30 12 C 4.33013 -0.5 0 0
M  V30 13 O 5.19615 1.02141e-14 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 4.996e-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 6.66134e-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 -5.66214e-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 9.54792e-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 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 31
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 13
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 17
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 30
M  V30 21 2 16 17
M  V30 22 1 17 18
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 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 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