CAS号:134859-96-4-6''-O-乙酰黄豆黄苷 - 6''-O-Acetylglycitin-科华智慧

1. 主信息

英文名:	6''-O-Acetylglycitin
中文名:	6''-O-乙酰黄豆黄苷
CAS编号:	134859-96-4
化学分子式：	C₂₄H₂₄O₁₁
化学分子量：	488.4 g/mol
SMILES：	CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1920	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 59 62 0 1 0 0 0 0 0999 V2000 3.3296 0.0853 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -2.0695 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 1.3696 1.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0387 -1.3679 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -3.0991 1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 2.7245 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -1.4973 -2.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 -1.1289 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 4.7706 -0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 -0.2223 -1.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1354 0.8983 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 0.5204 0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7060 -0.9239 1.1773 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1251 0.9773 0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7156 -1.8360 0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3089 -1.2378 0.4498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9660 2.3744 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -1.6901 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 -1.4032 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 -1.5927 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -1.2078 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 -0.9208 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -1.0173 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 3.9603 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 -0.5115 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 -0.4582 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 4.1921 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0216 -0.7670 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 -0.1026 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 -0.3248 -3.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 1.2288 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0766 -1.0968 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 1.5647 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 -0.7609 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8152 0.5699 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 0.5901 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 -0.9862 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 0.9950 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -2.0246 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -1.2244 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 2.3807 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 3.1103 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 2.2167 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6427 -0.7610 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0154 -3.6493 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -1.8319 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 -0.7970 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 4.1690 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 3.4308 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 5.1749 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 -0.7664 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -0.4042 -4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5822 -3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -0.2621 -2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 2.0159 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -2.1386 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 2.6051 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1800 -1.5402 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2187 1.8600 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 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 43 1 0 0 0 0 4 13 1 0 0 0 0 4 44 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 8 21 1 0 0 0 0 8 28 1 0 0 0 0 9 24 2 0 0 0 0 10 25 2 0 0 0 0 11 35 1 0 0 0 0 11 59 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

4.2 InChl

InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

4.3 InChlKey

DUBPGEJGGVZKDD-PFKOEMKTSA-N

4.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O

4.5 lsomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 3.5 0 0
M  V30 2 C 6.9282 3 0 0
M  V30 3 O 6.06218 3.5 0 0
M  V30 4 O 6.9282 2 0 0
M  V30 5 C 7.79423 1.5 0 0
M  V30 6 C 7.79423 0.5 0 0
M  V30 7 C 8.66025 1.95399e-14 0 0
M  V30 8 C 8.66025 -1 0 0
M  V30 9 C 7.79423 -1.5 0 0
M  V30 10 C 6.9282 -1 0 0
M  V30 11 O 6.9282 1.19904e-14 0 0
M  V30 12 O 6.06218 -1.5 0 0
M  V30 13 C 5.19615 -1 0 0
M  V30 14 C 5.19615 8.88178e-15 0 0
M  V30 15 C 4.33013 0.5 0 0
M  V30 16 C 3.4641 3.55271e-15 0 0
M  V30 17 C 3.4641 -1 0 0
M  V30 18 C 4.33013 -1.5 0 0
M  V30 19 O 2.59808 -1.5 0 0
M  V30 20 C 1.73205 -1 0 0
M  V30 21 C 1.73205 2.55351e-15 0 0
M  V30 22 C 2.59808 0.5 0 0
M  V30 23 O 2.59808 1.5 0 0
M  V30 24 C 0.866025 0.5 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 C -9.99201e-16 2 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 O -1.73205 2 0 0
M  V30 31 O 6.06218 0.5 0 0
M  V30 32 C 6.06218 1.5 0 0
M  V30 33 O 7.79423 -2.5 0 0
M  V30 34 O 9.52628 -1.5 0 0
M  V30 35 O 9.52628 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 11
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 35
M  V30 10 1 8 9
M  V30 11 1 8 34
M  V30 12 1 9 10
M  V30 13 1 9 33
M  V30 14 1 10 11
M  V30 15 1 10 12
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 31
M  V30 21 2 15 16
M  V30 22 1 16 22
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 25 1 17 19
M  V30 26 1 19 20
M  V30 27 2 20 21
M  V30 28 1 21 22
M  V30 29 1 21 24
M  V30 30 2 22 23
M  V30 31 1 24 29
M  V30 32 2 24 25
M  V30 33 1 25 26
M  V30 34 2 26 27
M  V30 35 1 27 28
M  V30 36 1 27 30
M  V30 37 2 28 29
M  V30 38 1 31 32
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