CAS号:117047-07-1-3'-甲氧基葛根素 - 3'-Methoxypuerarin-科华智慧

1. 主信息

英文名:	3'-Methoxypuerarin
中文名:	3'-甲氧基葛根素
CAS编号:	117047-07-1
化学分子式：	C₂₂H₂₂O₁₀
化学分子量：	446.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
来源：	-
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	3'-methoxypuerarin

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%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1600	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 54 57 0 1 0 0 0 0 0999 V2000 3.9681 0.4205 0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 -1.9162 -1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -2.9564 -1.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 -2.4804 0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 0.9876 0.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -0.3976 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 2.2109 -0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 2.4898 -0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5244 -1.5352 -1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7649 -0.8460 1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 -1.2110 -0.8506 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1172 -2.2160 -0.4216 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7584 -0.2004 0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3322 -1.5100 0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9026 -0.5143 1.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8178 0.8986 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 0.2818 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 0.7604 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 2.0553 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 1.7758 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 3.0712 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 2.9355 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 1.6098 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 0.3297 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 -0.5501 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 0.0200 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 -0.6188 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 0.3646 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8248 -0.9115 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 0.0721 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4472 -0.5660 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8138 -1.8539 -2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -0.7071 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -2.9496 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -0.7051 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -1.0117 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -1.0372 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -0.3661 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 1.0158 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -2.3661 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 -3.3789 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -2.9307 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 3.9736 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 3.7384 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 1.5830 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -1.5133 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 1.3563 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -0.8630 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 0.8633 2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 0.3442 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1094 -1.2869 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -2.5712 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4605 -0.9527 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 -2.3447 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 40 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 8 23 2 0 0 0 0 9 29 1 0 0 0 0 9 32 1 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 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 46 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 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1

4.3 InChlKey

HQQUZVFMUSCUJS-PGPONNFDSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3[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 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 -2 0 0
M  V30 2 O 7.79423 -1.5 0 0
M  V30 3 C 6.9282 -2 0 0
M  V30 4 C 6.9282 -3 0 0
M  V30 5 C 6.06218 -3.5 0 0
M  V30 6 C 5.19615 -3 0 0
M  V30 7 C 5.19615 -2 0 0
M  V30 8 C 6.06218 -1.5 0 0
M  V30 9 C 4.33013 -1.5 0 0
M  V30 10 C 3.4641 -2 0 0
M  V30 11 O 2.59808 -1.5 0 0
M  V30 12 C 2.59808 -0.5 0 0
M  V30 13 C 3.4641 -9.99201e-15 0 0
M  V30 14 C 4.33013 -0.5 0 0
M  V30 15 O 5.19615 -9.32587e-15 0 0
M  V30 16 C 3.4641 1 0 0
M  V30 17 C 2.59808 1.5 0 0
M  V30 18 C 1.73205 1 0 0
M  V30 19 C 1.73205 -6.32827e-15 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 C 0.866025 -1.5 0 0
M  V30 22 C -6.66134e-15 -2 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -0.866025 -0.5 0 0
M  V30 25 O -0 -0 0 0
M  V30 26 C -1.73205 6.77236e-15 0 0
M  V30 27 O -1.73205 1 0 0
M  V30 28 O -1.73205 -2 0 0
M  V30 29 O -1.02141e-14 -3 0 0
M  V30 30 O 1.73205 -2 0 0
M  V30 31 O 0.866025 1.5 0 0
M  V30 32 O 7.79423 -3.5 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 32
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 14
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 19
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 13 16
M  V30 19 2 14 15
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 31
M  V30 24 1 19 20
M  V30 25 1 20 25
M  V30 26 1 20 21
M  V30 27 1 21 22
M  V30 28 1 21 30
M  V30 29 1 22 23
M  V30 30 1 22 29
M  V30 31 1 23 24
M  V30 32 1 23 28
M  V30 33 1 24 25
M  V30 34 1 24 26
M  V30 35 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
白花前胡	Whiteflower Hogfennel	Peucedanum praeruptorum
葛根	root of lobed kudzuvine	Radix Puerariae
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
三叶防风	-	-
委陵菜	Chinese Cinquefoil	Herba Potentillae Chinensis
萱草根	Hemerocallis Radix	-

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型