CAS号:60354-05-4-1-O-[β-D-吡喃木糖-(1-6)-β-D-吡喃葡萄糖苷]-8-羟基-3,7-二甲氧基口山酮 - 1-Hydroxy-2,6-dimethoxy-8-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-9H-xanthen-9-one-科华智慧

1. 主信息

英文名:	1-Hydroxy-2,6-dimethoxy-8-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-9H-xanthen-9-one
中文名:	1-O-[β-D-吡喃木糖-(1-6)-β-D-吡喃葡萄糖苷]-8-羟基-3,7-二甲氧基口山酮
CAS编号:	60354-05-4
化学分子式：	C₂₆H₃₀O₁₅
化学分子量：	582.5 g/mol
SMILES：	COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O
来源：	-
结构类型：	呫吨酮类
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)

环境要求

货期

说明

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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 -2.3146 0.1895 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 2.7100 -0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 2.1727 -2.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9398 2.7417 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -1.6562 1.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8377 1.7919 2.7384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -1.0754 2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 5.0352 -2.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 3.4852 0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 3.1000 -1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -2.9892 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -4.8476 -2.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -0.6797 1.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 0.2994 2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 0.3020 1.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.0908 -0.6015 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9098 1.9083 0.5352 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4992 0.9899 1.6058 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4969 -0.0856 2.0251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8786 -0.7741 0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5943 1.9824 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 3.2008 -1.8822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1780 4.3584 -1.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1699 3.8771 -0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9894 2.6796 -0.6668 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1003 1.6172 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -2.3748 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 -2.2751 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -3.2415 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -3.0336 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -1.3700 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -4.0024 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 -3.8994 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -1.3375 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 -2.1504 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 -0.5092 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 -2.1348 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -0.4982 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -1.3092 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 -4.9041 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 1.6159 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 0.5185 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1642 2.5651 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4367 0.5387 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 0.3455 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -1.3482 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 2.6802 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 1.3437 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 3.5831 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 5.0685 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 4.7024 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 2.2351 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 0.8374 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 1.1361 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6067 2.1693 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0201 2.1907 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8637 -1.4715 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 5.3937 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 3.2277 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 2.3232 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 -3.3177 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -4.4945 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 -2.7626 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 -1.3035 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 -5.6182 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 -3.9394 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 -5.2887 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 0.2370 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 1.5743 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 2.1113 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 2.1964 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 18 1 0 0 0 0 6 56 1 0 0 0 0 7 19 1 0 0 0 0 7 57 1 0 0 0 0 8 23 1 0 0 0 0 8 58 1 0 0 0 0 9 24 1 0 0 0 0 9 59 1 0 0 0 0 10 25 1 0 0 0 0 10 60 1 0 0 0 0 11 30 1 0 0 0 0 11 35 1 0 0 0 0 12 32 1 0 0 0 0 12 40 1 0 0 0 0 13 31 2 0 0 0 0 14 36 1 0 0 0 0 14 68 1 0 0 0 0 15 38 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 21 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 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 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 36 38 2 0 0 0 0 37 39 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 69 1 0 0 0 0 41 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

1-hydroxy-2,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one

4.2 InChl

InChI=1S/C26H30O15/c1-35-9-5-13-16(21(31)17-11(39-13)3-4-12(36-2)19(17)29)14(6-9)40-26-24(34)22(32)20(30)15(41-26)8-38-25-23(33)18(28)10(27)7-37-25/h3-6,10,15,18,20,22-30,32-34H,7-8H2,1-2H3/t10-,15-,18+,20-,22+,23-,24-,25+,26-/m1/s1

4.3 InChlKey

NNYKTKDAAWADQG-HBSGFRINSA-N

4.4 Canonical SMILES

COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)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 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.3923 -1 0 0
M  V30 2 O 10.3923 -8.32667e-16 0 0
M  V30 3 C 9.52628 0.5 0 0
M  V30 4 C 8.66025 1.08247e-15 0 0
M  V30 5 C 7.79423 0.5 0 0
M  V30 6 C 7.79423 1.5 0 0
M  V30 7 C 8.66025 2 0 0
M  V30 8 C 9.52628 1.5 0 0
M  V30 9 O 6.9282 2 0 0
M  V30 10 C 6.06218 1.5 0 0
M  V30 11 C 6.06218 0.5 0 0
M  V30 12 C 6.9282 2.9976e-15 0 0
M  V30 13 O 6.9282 -1 0 0
M  V30 14 C 5.19615 4.91274e-15 0 0
M  V30 15 C 4.33013 0.5 0 0
M  V30 16 C 4.33013 1.5 0 0
M  V30 17 C 5.19615 2 0 0
M  V30 18 O 3.4641 2 0 0
M  V30 19 C 2.59808 1.5 0 0
M  V30 20 O 5.19615 -1 0 0
M  V30 21 C 4.33013 -1.5 0 0
M  V30 22 C 4.33013 -2.5 0 0
M  V30 23 C 3.4641 -3 0 0
M  V30 24 C 2.59808 -2.5 0 0
M  V30 25 C 2.59808 -1.5 0 0
M  V30 26 O 3.4641 -1 0 0
M  V30 27 C 1.73205 -1 0 0
M  V30 28 O 0.866025 -1.5 0 0
M  V30 29 C 6.70653e-16 -1 0 0
M  V30 30 C -0.866025 -1.5 0 0
M  V30 31 C -1.73205 -1 0 0
M  V30 32 C -1.73205 -1.63758e-15 0 0
M  V30 33 C -0.866025 0.5 0 0
M  V30 34 O 0 0 0 0
M  V30 35 O -2.59808 0.5 0 0
M  V30 36 O -2.59808 -1.5 0 0
M  V30 37 O -0.866025 -2.5 0 0
M  V30 38 O 1.73205 -3 0 0
M  V30 39 O 3.4641 -4 0 0
M  V30 40 O 5.19615 -3 0 0
M  V30 41 O 8.66025 -1 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 41
M  V30 7 1 5 12
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 9
M  V30 11 2 7 8
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 14 20
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 18
M  V30 23 1 18 19
M  V30 24 1 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 40
M  V30 29 1 23 24
M  V30 30 1 23 39
M  V30 31 1 24 25
M  V30 32 1 24 38
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 1 27 28
M  V30 36 1 28 29
M  V30 37 1 29 34
M  V30 38 1 29 30
M  V30 39 1 30 31
M  V30 40 1 30 37
M  V30 41 1 31 32
M  V30 42 1 31 36
M  V30 43 1 32 33
M  V30 44 1 32 35
M  V30 45 1 33 34
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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