CAS号:117047-08-2-葛根素-4'-β-D-葡萄糖苷 - Puerarin4'-O-glucoside-科华智慧

1. 主信息

英文名:	Puerarin4'-O-glucoside
中文名:	葛根素-4'-β-D-葡萄糖苷
CAS编号:	117047-08-2
化学分子式：	C₂₇H₃₀O₁₄
化学分子量：	578.5 g/mol
SMILES：	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)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%	2400	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 71 75 0 1 0 0 0 0 0999 V2000 4.8044 1.2006 0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 0.6089 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 -0.0062 -2.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 2.8073 -2.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 4.4193 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 -1.5926 -0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4689 0.4484 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1769 3.0089 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6130 -1.4788 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 2.6553 3.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -0.1593 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 2.9088 1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8682 -1.9667 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -3.7857 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 0.8252 -1.5472 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3566 2.2676 -1.7466 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2678 0.3083 -0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9598 3.1516 -0.5644 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3738 2.5061 0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6745 -1.0584 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0906 0.6893 -0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5835 1.7541 0.4054 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3046 -0.6138 -0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0601 1.8798 0.3272 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8909 3.3158 1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7977 -0.3573 -0.4229 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2929 -1.2498 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 -2.1312 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5193 2.8522 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -2.5100 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -3.3922 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -3.5862 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 -2.6897 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 -1.4758 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -1.5654 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -0.3339 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 -1.5078 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -1.1791 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 -1.9229 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -1.1504 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -1.8943 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 0.7958 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 2.3044 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 0.2609 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 3.3273 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 2.4166 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0542 1.0545 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8941 1.4990 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6023 -1.1408 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7439 2.2352 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 4.3261 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 3.3780 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4880 -0.0012 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4640 0.0295 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 2.7899 -2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5603 4.2751 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7508 2.5058 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9251 3.8586 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5328 0.1055 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8962 3.2510 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -4.2348 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3558 -1.0289 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -4.5758 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 3.1847 3.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 0.6132 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7868 3.5288 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2855 -2.8174 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -0.9155 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 -2.2227 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -0.8552 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -2.1712 2.0168 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 24 1 0 0 0 0 2 26 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 16 1 0 0 0 0 4 55 1 0 0 0 0 5 18 1 0 0 0 0 5 56 1 0 0 0 0 6 26 1 0 0 0 0 6 35 1 0 0 0 0 7 21 1 0 0 0 0 7 59 1 0 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 9 23 1 0 0 0 0 9 62 1 0 0 0 0 10 25 1 0 0 0 0 10 64 1 0 0 0 0 11 27 1 0 0 0 0 11 36 1 0 0 0 0 12 29 1 0 0 0 0 12 66 1 0 0 0 0 13 28 1 0 0 0 0 13 67 1 0 0 0 0 14 33 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 25 1 0 0 0 0 19 46 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 65 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 40 1 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C27H30O14/c28-7-15-19(32)21(34)23(36)26(40-15)17-14(30)6-5-12-18(31)13(9-38-25(12)17)10-1-3-11(4-2-10)39-27-24(37)22(35)20(33)16(8-29)41-27/h1-6,9,15-16,19-24,26-30,32-37H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1

4.3 InChlKey

GZFMKWZQYRIRBD-WIQAIWCDSA-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)OC5C(C(C(C(O5)CO)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -2 0 0
M  V30 2 C 2.59808 -1.5 0 0
M  V30 3 C 2.59808 -0.5 0 0
M  V30 4 C 3.4641 -5.21805e-15 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 5.19615 -2 0 0
M  V30 8 C 6.06218 -1.5 0 0
M  V30 9 O 6.9282 -2 0 0
M  V30 10 C 6.9282 -3 0 0
M  V30 11 C 6.06218 -3.5 0 0
M  V30 12 C 5.19615 -3 0 0
M  V30 13 O 4.33013 -3.5 0 0
M  V30 14 C 6.06218 -4.5 0 0
M  V30 15 C 6.9282 -5 0 0
M  V30 16 C 7.79423 -4.5 0 0
M  V30 17 C 7.79423 -3.5 0 0
M  V30 18 C 8.66025 -3 0 0
M  V30 19 C 8.66025 -2 0 0
M  V30 20 C 9.52628 -1.5 0 0
M  V30 21 C 10.3923 -2 0 0
M  V30 22 C 10.3923 -3 0 0
M  V30 23 O 9.52628 -3.5 0 0
M  V30 24 C 11.2583 -3.5 0 0
M  V30 25 O 12.1244 -3 0 0
M  V30 26 O 11.2583 -1.5 0 0
M  V30 27 O 9.52628 -0.5 0 0
M  V30 28 O 7.79423 -1.5 0 0
M  V30 29 O 8.66025 -5 0 0
M  V30 30 O 1.73205 -2.60902e-15 0 0
M  V30 31 C 0.866025 -0.5 0 0
M  V30 32 C 0.866025 -1.5 0 0
M  V30 33 C -2.26186e-15 -2 0 0
M  V30 34 C -0.866025 -1.5 0 0
M  V30 35 C -0.866025 -0.5 0 0
M  V30 36 O 0 0 0 0
M  V30 37 C -1.73205 1.27676e-15 0 0
M  V30 38 O -2.59808 -0.5 0 0
M  V30 39 O -1.73205 -2 0 0
M  V30 40 O -3.3928e-15 -3 0 0
M  V30 41 O 1.73205 -2 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 34 1 30 31
M  V30 35 1 31 36
M  V30 36 1 31 32
M  V30 37 1 32 33
M  V30 38 1 32 41
M  V30 39 1 33 34
M  V30 40 1 33 40
M  V30 41 1 34 35
M  V30 42 1 34 39
M  V30 43 1 35 36
M  V30 44 1 35 37
M  V30 45 1 37 38
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