CAS号:3681-99-0-葛根素 - Puerarin-科华智慧

1. 主信息

英文名:	Puerarin
中文名:	葛根素
CAS编号:	3681-99-0
化学分子式：	C₂₁H₂₀O₉
化学分子量：	416.4 g/mol
SMILES：	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
来源：	苍术葛麻姆棉团铁线莲卫矛
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	7,4'-dihydroxyisoflavone-8beta-glucopyranoside kakonein puerarin

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	20mg	HPLC≥98%	60	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	192	点击购买	2-8℃	现货	-
科华智慧	1g	BR，98%	24	点击购买	2-8℃	现货	-
科华智慧	5g	BR，98%	68	点击购买	2-8℃	现货	-
科华智慧	25g	BR，98%	224	点击购买	2-8℃	现货	-
科华智慧	100g	BR，98%	784	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 50 53 0 1 0 0 0 0 0999 V2000 3.1727 -0.3865 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 0.2490 -2.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 -0.3651 -2.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 -2.2921 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 -1.9467 3.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -0.5884 -0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 2.4894 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 2.2878 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0757 -1.6488 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 0.1942 -1.4015 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4005 -0.8574 -1.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3973 -0.1622 -0.2131 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1059 -1.1665 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0884 -1.4740 0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4025 0.9406 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 -1.6784 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 0.6856 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 2.2183 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 1.7054 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 3.2388 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 2.9864 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 1.4138 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 0.0136 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -0.8534 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 -0.4209 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 -0.9020 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 -0.3540 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0630 -1.3142 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 -0.7661 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7765 -1.2463 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 1.1641 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -1.7726 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -1.0944 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -0.3153 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -2.3829 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -0.7804 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -2.5210 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 1.0112 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.1463 -3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -3.0546 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 4.2353 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 3.7946 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -1.1935 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 -1.8962 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 1.6894 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1887 -0.9605 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 0.0187 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5334 -1.6863 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7086 -0.7106 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3403 -1.9507 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1

4.3 InChlKey

HKEAFJYKMMKDOR-VPRICQMDSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=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 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -1.5 0 0
M  V30 2 C 6.9282 -2 0 0
M  V30 3 C 6.9282 -3 0 0
M  V30 4 C 6.06218 -3.5 0 0
M  V30 5 C 5.19615 -3 0 0
M  V30 6 C 5.19615 -2 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 3.4641 -2 0 0
M  V30 9 O 2.59808 -1.5 0 0
M  V30 10 C 2.59808 -0.5 0 0
M  V30 11 C 3.4641 2.33147e-15 0 0
M  V30 12 C 4.33013 -0.5 0 0
M  V30 13 O 5.19615 6.16174e-15 0 0
M  V30 14 C 3.4641 1 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 1.73205 1 0 0
M  V30 17 C 1.73205 2.77556e-16 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C 1.25896e-15 -2 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 O 0 -0 0 0
M  V30 24 C -1.73205 -1.60982e-15 0 0
M  V30 25 O -2.59808 -0.5 0 0
M  V30 26 O -1.73205 -2 0 0
M  V30 27 O 1.6664e-15 -3 0 0
M  V30 28 O 1.73205 -2 0 0
M  V30 29 O 0.866025 1.5 0 0
M  V30 30 O 7.79423 -3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 30
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 17
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 11 14
M  V30 17 2 12 13
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 29
M  V30 22 1 17 18
M  V30 23 1 18 23
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 19 28
M  V30 27 1 20 21
M  V30 28 1 20 27
M  V30 29 1 21 22
M  V30 30 1 21 26
M  V30 31 1 22 23
M  V30 32 1 22 24
M  V30 33 1 24 25
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