CAS号:244285-12-9-高车前素-4’-O-β-D-葡萄糖苷 - Hispidulin 4'-glucoside-科华智慧

1. 主信息

英文名:	Hispidulin 4'-glucoside
中文名:	高车前素-4’-O-β-D-葡萄糖苷
CAS编号:	244285-12-9
化学分子式：	C₂₂H₂₂O₁₁
化学分子量：	462.4 g/mol
SMILES：	COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	相思子
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%	2800	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 55 58 0 1 0 0 0 0 0999 V2000 -4.8891 0.4300 0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0894 1.6020 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1735 -1.2500 -0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 -1.4634 0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4739 -2.2820 -1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 3.0543 1.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -0.5514 0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0858 0.4665 0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4595 1.3781 -1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 1.5325 -2.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 -0.9374 2.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1720 0.6668 0.1564 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9656 -0.4888 -0.8228 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8463 1.3729 0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8128 -1.3900 -0.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5709 -0.5714 -0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0065 2.4548 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -1.1321 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 0.2078 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -2.1347 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 -0.4570 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 0.5454 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -1.7970 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -0.0992 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 0.4346 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 -0.2738 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 0.5863 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 0.9076 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 0.6879 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -0.7345 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 0.2262 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2152 -0.4834 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8884 -0.5080 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6177 0.2884 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8020 -0.1144 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4416 1.8456 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1163 -2.0117 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 -0.1051 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3455 2.0230 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7112 3.2292 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3374 -1.6115 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6971 1.9542 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 -1.7494 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8683 3.7358 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 1.0280 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -3.1801 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 1.5956 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -2.5905 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 0.9193 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.2869 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 1.6440 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 -1.4060 3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9291 -0.1741 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5873 -0.6095 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8159 -1.4757 0.1670 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 12 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 28 2 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

4.2 InChl

InChI=1S/C22H22O11/c1-30-21-12(25)7-14-16(18(21)27)11(24)6-13(32-14)9-2-4-10(5-3-9)31-22-20(29)19(28)17(26)15(8-23)33-22/h2-7,15,17,19-20,22-23,25-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1

4.3 InChlKey

MORLNMAFXVHNAI-IWLDQSELSA-N

4.4 Canonical SMILES

COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 9.52628 -4.5 0 0
M  V30 2 O 9.52628 -3.5 0 0
M  V30 3 C 8.66025 -3 0 0
M  V30 4 C 7.79423 -3.5 0 0
M  V30 5 C 6.9282 -3 0 0
M  V30 6 C 6.9282 -2 0 0
M  V30 7 C 7.79423 -1.5 0 0
M  V30 8 C 8.66025 -2 0 0
M  V30 9 O 9.52628 -1.5 0 0
M  V30 10 O 6.06218 -1.5 0 0
M  V30 11 C 5.19615 -2 0 0
M  V30 12 C 5.19615 -3 0 0
M  V30 13 C 6.06218 -3.5 0 0
M  V30 14 O 6.06218 -4.5 0 0
M  V30 15 C 4.33013 -1.5 0 0
M  V30 16 C 3.4641 -2 0 0
M  V30 17 C 2.59808 -1.5 0 0
M  V30 18 C 2.59808 -0.5 0 0
M  V30 19 C 3.4641 2.16493e-15 0 0
M  V30 20 C 4.33013 -0.5 0 0
M  V30 21 O 1.73205 1.41553e-15 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 C 0.866025 -1.5 0 0
M  V30 24 C 2.87968e-15 -2 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -0.866025 -0.5 0 0
M  V30 27 O 0 0 0 0
M  V30 28 C -1.73205 -2.96985e-15 0 0
M  V30 29 O -2.59808 -0.5 0 0
M  V30 30 O -1.73205 -2 0 0
M  V30 31 O 4.31952e-15 -3 0 0
M  V30 32 O 1.73205 -2 0 0
M  V30 33 O 7.79423 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 33
M  V30 7 1 5 13
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 10
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 15
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 18 21
M  V30 24 2 19 20
M  V30 25 1 21 22
M  V30 26 1 22 27
M  V30 27 1 22 23
M  V30 28 1 23 24
M  V30 29 1 23 32
M  V30 30 1 24 25
M  V30 31 1 24 31
M  V30 32 1 25 26
M  V30 33 1 25 30
M  V30 34 1 26 27
M  V30 35 1 26 28
M  V30 36 1 28 29
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