CAS号:677021-30-6-芹菜素-6-C-α-L-吡喃阿拉伯糖-8-C-β-D-吡喃木糖苷 - Apigenin 6-C-alpha-L-arabinopyranosyl-8-C-beta-D-xylopyranoside-科华智慧

1. 主信息

英文名:	Apigenin 6-C-alpha-L-arabinopyranosyl-8-C-beta-D-xylopyranoside
中文名:	芹菜素-6-C-α-L-吡喃阿拉伯糖-8-C-β-D-吡喃木糖苷
CAS编号:	677021-30-6
化学分子式：	C₂₅H₂₆O₁₃
化学分子量：	534.5 g/mol
SMILES：	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O
来源：	粟米草
结构类型：	黄酮类/二氢黄酮类
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	10mg	HPLC≥98%	2240	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 64 68 0 1 0 0 0 0 0999 V2000 -1.1279 1.9913 1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 0.4666 1.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 2.1809 -2.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -1.8467 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 3.3283 -1.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 -0.2400 -1.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -0.5174 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 4.7215 0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 1.9180 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 1.7465 0.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -3.0164 0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -4.1681 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9315 -0.9071 -0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 1.9238 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0224 -0.6577 0.5619 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1299 2.0871 -0.9821 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6912 -0.6213 -0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9897 3.3537 -0.9226 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4373 0.5969 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -0.4716 -0.6773 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5098 -0.6430 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 3.4420 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5644 0.6828 0.2567 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8289 0.5749 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 3.2371 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 0.5368 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -0.6024 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -1.8441 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -1.8177 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -3.0670 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 -1.6930 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -2.9220 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 -1.4868 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 -1.9815 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -0.7975 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 -1.7868 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 -0.6027 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5864 -1.0973 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 2.7501 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -1.5576 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 1.2474 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 0.1905 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 4.2516 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6322 -1.4073 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 2.6876 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6474 0.7248 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 4.0552 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 3.2317 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0003 1.4109 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 -0.3537 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 2.9468 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7538 -2.5767 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 2.5417 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 -0.1614 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 4.7351 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4242 2.6332 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 1.6054 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 -3.8278 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -3.7755 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 -2.5168 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -0.4059 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 -2.1733 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 -0.0636 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2290 -0.4120 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 16 1 0 0 0 0 3 51 1 0 0 0 0 4 17 1 0 0 0 0 4 52 1 0 0 0 0 5 18 1 0 0 0 0 5 53 1 0 0 0 0 6 20 1 0 0 0 0 6 54 1 0 0 0 0 7 27 1 0 0 0 0 7 31 1 0 0 0 0 8 22 1 0 0 0 0 8 55 1 0 0 0 0 9 23 1 0 0 0 0 9 56 1 0 0 0 0 10 24 1 0 0 0 0 10 57 1 0 0 0 0 11 28 1 0 0 0 0 11 59 1 0 0 0 0 12 30 2 0 0 0 0 13 38 1 0 0 0 0 13 64 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 27 2 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 35 37 2 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12+,17-,18-,21+,22+,24-,25-/m0/s1

4.3 InChlKey

LDVNKZYMYPZDAI-KOLVQPCJSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H](CO5)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 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 5 0 0
M  V30 2 C 4.33013 4.5 0 0
M  V30 3 C 4.33013 3.5 0 0
M  V30 4 C 3.4641 3 0 0
M  V30 5 C 2.59808 3.5 0 0
M  V30 6 O 2.59808 4.5 0 0
M  V30 7 C 1.73205 3 0 0
M  V30 8 C 1.73205 2 0 0
M  V30 9 C 0.866025 1.5 0 0
M  V30 10 C -1.63616e-16 2 0 0
M  V30 11 C -4.11957e-16 3 0 0
M  V30 12 C 0.866025 3.5 0 0
M  V30 13 O 0.866025 4.5 0 0
M  V30 14 C -0.866025 3.5 0 0
M  V30 15 O -0.866025 4.5 0 0
M  V30 16 C -1.73205 3 0 0
M  V30 17 C -1.73205 2 0 0
M  V30 18 O -0.866025 1.5 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -2.59808 0.5 0 0
M  V30 21 C -3.4641 5.55112e-17 0 0
M  V30 22 C -4.33013 0.5 0 0
M  V30 23 C -4.33013 1.5 0 0
M  V30 24 C -3.4641 2 0 0
M  V30 25 O -5.19615 -1.38778e-16 0 0
M  V30 26 C 0.866025 0.5 0 0
M  V30 27 C 1.73205 1.08247e-15 0 0
M  V30 28 C 1.73205 -1 0 0
M  V30 29 C 0.866025 -1.5 0 0
M  V30 30 C 8.03453e-16 -1 0 0
M  V30 31 O 0 -0 0 0
M  V30 32 O 0.866025 -2.5 0 0
M  V30 33 O 2.59808 -1.5 0 0
M  V30 34 O 2.59808 0.5 0 0
M  V30 35 O 2.59808 1.5 0 0
M  V30 36 O 3.4641 2 0 0
M  V30 37 O 5.19615 3 0 0
M  V30 38 O 5.19615 5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 38
M  V30 5 1 3 4
M  V30 6 1 3 37
M  V30 7 1 4 5
M  V30 8 1 4 36
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 12
M  V30 12 2 7 8
M  V30 13 1 8 9
M  V30 14 1 8 35
M  V30 15 2 9 10
M  V30 16 1 9 26
M  V30 17 1 10 18
M  V30 18 1 10 11
M  V30 19 2 11 12
M  V30 20 1 11 14
M  V30 21 1 12 13
M  V30 22 2 14 15
M  V30 23 1 14 16
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 1 17 19
M  V30 27 1 19 24
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 22 23
M  V30 32 1 22 25
M  V30 33 2 23 24
M  V30 34 1 26 31
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 27 34
M  V30 38 1 28 29
M  V30 39 1 28 33
M  V30 40 1 29 30
M  V30 41 1 29 32
M  V30 42 1 30 31
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