CAS号:114240-18-5-葛根素-6''-O-木糖苷 - Puerarin 6''-O-xyloside-科华智慧

1. 主信息

英文名:	Puerarin 6''-O-xyloside
中文名:	葛根素-6''-O-木糖苷
CAS编号:	114240-18-5
化学分子式：	C₂₆H₂₈O₁₃
化学分子量：	548.5 g/mol
SMILES：	C1C(C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
来源：	葛麻姆
结构类型：	异黄酮类/二氢异黄酮类
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%	512	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	800	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 67 71 0 1 0 0 0 0 0999 V2000 -2.4428 -0.7073 0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -2.8280 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 -3.6171 -0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -1.4580 -2.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 1.0489 -1.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -2.3468 1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -4.6418 -1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 -3.9161 -0.9756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.7750 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -3.4826 1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 2.5252 1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 4.3779 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8470 2.2602 -1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 -2.0373 0.5278 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3968 -2.3156 -0.9093 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4252 -1.2824 -1.3690 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9396 0.1446 -1.1005 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4278 0.2890 0.3410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8454 -2.9884 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 1.6457 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -3.3131 0.6895 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4679 -3.5708 -0.4391 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8439 -3.9526 0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2901 -2.9797 1.1968 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4374 1.8468 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -2.7863 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 2.6994 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 3.0978 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 3.9512 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 4.1549 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 3.2881 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 2.0937 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 0.9586 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 2.1363 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 1.3097 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 3.0043 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 1.3511 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6423 3.0459 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 2.2193 -0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 -2.1586 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -2.3005 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 -1.4610 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 0.4137 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 0.1527 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -4.0314 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 -2.7332 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -4.2521 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -2.6901 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 -4.9829 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -2.0186 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 -3.6422 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -1.2876 -3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -3.7046 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 -2.0269 2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 0.8231 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 4.7789 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -5.4282 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 5.1370 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -3.0057 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 -2.8282 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 3.3630 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 0.0271 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 0.6306 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 3.6525 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 0.7052 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 3.7259 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0187 2.9152 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 7 22 1 0 0 0 0 7 57 1 0 0 0 0 8 23 1 0 0 0 0 8 59 1 0 0 0 0 9 25 1 0 0 0 0 9 33 1 0 0 0 0 10 24 1 0 0 0 0 10 60 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 31 2 0 0 0 0 13 39 1 0 0 0 0 13 67 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 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-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26+/m1/s1

4.3 InChlKey

YCFQXQCEEPCZMO-KATYHMCLSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 -3 0 0
M  V30 2 C -6.06218 -3.5 0 0
M  V30 3 C -6.9282 -3 0 0
M  V30 4 C -6.9282 -2 0 0
M  V30 5 C -6.06218 -1.5 0 0
M  V30 6 O -5.19615 -2 0 0
M  V30 7 O -6.06218 -0.5 0 0
M  V30 8 C -5.19615 -1.28786e-14 0 0
M  V30 9 C -5.19615 1 0 0
M  V30 10 C -6.06218 1.5 0 0
M  V30 11 C -6.06218 2.5 0 0
M  V30 12 C -5.19615 3 0 0
M  V30 13 C -4.33013 2.5 0 0
M  V30 14 O -4.33013 1.5 0 0
M  V30 15 C -3.4641 3 0 0
M  V30 16 C -3.4641 4 0 0
M  V30 17 C -2.59808 4.5 0 0
M  V30 18 C -1.73205 4 0 0
M  V30 19 C -1.73205 3 0 0
M  V30 20 C -2.59808 2.5 0 0
M  V30 21 O -2.59808 1.5 0 0
M  V30 22 C -1.73205 1 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 C -0.866025 2.5 0 0
M  V30 25 O -1.06581e-14 3 0 0
M  V30 26 C -5.05151e-15 1 0 0
M  V30 27 C 0.866025 1.5 0 0
M  V30 28 C 1.73205 1 0 0
M  V30 29 C 1.73205 1.07692e-14 0 0
M  V30 30 C 0.866025 -0.5 0 0
M  V30 31 C -0 -0 0 0
M  V30 32 O 2.59808 -0.5 0 0
M  V30 33 O -4.33013 4.5 0 0
M  V30 34 O -5.19615 4 0 0
M  V30 35 O -6.9282 3 0 0
M  V30 36 O -6.9282 1 0 0
M  V30 37 O -7.79423 -1.5 0 0
M  V30 38 O -7.79423 -3.5 0 0
M  V30 39 O -6.06218 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 39
M  V30 5 1 3 4
M  V30 6 1 3 38
M  V30 7 1 4 5
M  V30 8 1 4 37
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 36
M  V30 17 1 11 12
M  V30 18 1 11 35
M  V30 19 1 12 13
M  V30 20 1 12 34
M  V30 21 1 13 14
M  V30 22 1 13 15
M  V30 23 1 15 20
M  V30 24 2 15 16
M  V30 25 1 16 17
M  V30 26 1 16 33
M  V30 27 2 17 18
M  V30 28 1 18 19
M  V30 29 1 19 24
M  V30 30 2 19 20
M  V30 31 1 20 21
M  V30 32 1 21 22
M  V30 33 2 22 23
M  V30 34 1 23 24
M  V30 35 1 23 26
M  V30 36 2 24 25
M  V30 37 1 26 31
M  V30 38 2 26 27
M  V30 39 1 27 28
M  V30 40 2 28 29
M  V30 41 1 29 30
M  V30 42 1 29 32
M  V30 43 2 30 31
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