CAS号:53382-71-1-异牡荆素-2''-O-阿拉伯糖苷 - Isovitexin 2''-O-arabinoside-科华智慧

1. 主信息

英文名:	Isovitexin 2''-O-arabinoside
中文名:	异牡荆素-2''-O-阿拉伯糖苷
CAS编号:	53382-71-1
化学分子式：	C₂₆H₂₈O₁₄
化学分子量：	564.5 g/mol
SMILES：	C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1920	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 68 72 0 1 0 0 0 0 0999 V2000 -3.2865 2.3316 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -1.2935 -0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -0.9691 0.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -1.5303 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8503 1.5054 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 -4.1305 -0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 -5.4138 -0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 4.8376 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -3.1669 0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -0.1279 -2.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 2.3493 1.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 1.1585 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -0.7381 -2.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1235 0.9266 0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -0.1022 0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9714 0.0015 0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7677 1.1022 -0.4866 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4652 1.3825 0.5104 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6861 2.4860 -0.2078 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3569 -2.1772 0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9435 -3.4260 -0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2683 1.1045 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -4.3570 0.5197 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0847 3.8728 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -3.5997 1.1952 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4964 -2.3619 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 0.4788 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 1.7348 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 0.4887 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 1.7424 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 1.1181 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -0.1635 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -0.0887 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 0.5539 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 0.6529 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0351 1.2748 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 0.1235 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3789 1.3669 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9008 0.2156 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 0.8373 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 -0.1165 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -0.2383 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 1.0971 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 1.4879 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 2.4500 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -2.4441 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -3.1531 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -4.8202 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 3.9834 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1460 4.0726 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -4.2563 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -2.6299 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 -1.7589 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 -0.7942 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9490 1.4244 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -4.3613 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 2.2315 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -5.9834 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 5.7114 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -2.6995 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 -0.5461 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 2.7280 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -0.5653 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 1.6978 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 -0.3666 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0839 1.8531 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2256 -0.2015 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2451 0.5087 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 54 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 55 1 0 0 0 0 6 21 1 0 0 0 0 6 56 1 0 0 0 0 7 23 1 0 0 0 0 7 58 1 0 0 0 0 8 24 1 0 0 0 0 8 59 1 0 0 0 0 9 25 1 0 0 0 0 9 60 1 0 0 0 0 10 27 1 0 0 0 0 10 61 1 0 0 0 0 11 28 1 0 0 0 0 11 62 1 0 0 0 0 12 31 1 0 0 0 0 12 34 1 0 0 0 0 13 32 2 0 0 0 0 14 40 1 0 0 0 0 14 68 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1

4.3 InChlKey

ACRIYYKEWCXQOS-XAYOXWHSSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)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 40 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 1 0 0
M  V30 2 C 8.66025 -6.66134e-15 0 0
M  V30 3 C 7.79423 -0.5 0 0
M  V30 4 C 6.9282 -6.66134e-15 0 0
M  V30 5 C 6.9282 1 0 0
M  V30 6 O 7.79423 1.5 0 0
M  V30 7 O 6.06218 1.5 0 0
M  V30 8 C 6.06218 2.5 0 0
M  V30 9 C 6.9282 3 0 0
M  V30 10 C 6.9282 4 0 0
M  V30 11 C 6.06218 4.5 0 0
M  V30 12 O 5.19615 4 0 0
M  V30 13 C 5.19615 3 0 0
M  V30 14 C 4.33013 2.5 0 0
M  V30 15 C 3.4641 3 0 0
M  V30 16 C 2.59808 2.5 0 0
M  V30 17 C 2.59808 1.5 0 0
M  V30 18 C 3.4641 1 0 0
M  V30 19 C 4.33013 1.5 0 0
M  V30 20 O 5.19615 1 0 0
M  V30 21 O 1.73205 1 0 0
M  V30 22 C 0.866025 1.5 0 0
M  V30 23 C 0.866025 2.5 0 0
M  V30 24 C 1.73205 3 0 0
M  V30 25 O 1.73205 4 0 0
M  V30 26 C 1.44329e-15 1 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 C -1.73205 1 0 0
M  V30 29 C -1.73205 1.33227e-15 0 0
M  V30 30 C -0.866025 -0.5 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 O -2.59808 -0.5 0 0
M  V30 33 O 3.4641 4 0 0
M  V30 34 C 6.06218 5.5 0 0
M  V30 35 O 6.9282 6 0 0
M  V30 36 O 7.79423 4.5 0 0
M  V30 37 O 7.79423 2.5 0 0
M  V30 38 O 6.06218 -0.5 0 0
M  V30 39 O 7.79423 -1.5 0 0
M  V30 40 O 9.52628 -0.5 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 40
M  V30 5 1 3 4
M  V30 6 1 3 39
M  V30 7 1 4 5
M  V30 8 1 4 38
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 37
M  V30 16 1 10 11
M  V30 17 1 10 36
M  V30 18 1 11 12
M  V30 19 1 11 34
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 14 19
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 1 15 33
M  V30 26 1 16 24
M  V30 27 2 16 17
M  V30 28 1 17 18
M  V30 29 1 17 21
M  V30 30 2 18 19
M  V30 31 1 19 20
M  V30 32 1 21 22
M  V30 33 2 22 23
M  V30 34 1 22 26
M  V30 35 1 23 24
M  V30 36 2 24 25
M  V30 37 1 26 31
M  V30 38 2 26 27
M  V30 39 1 27 28
M  V30 40 2 28 29
M  V30 41 1 29 30
M  V30 42 1 29 32
M  V30 43 2 30 31
M  V30 44 1 34 35
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