CAS号:26296-54-8-大黄素甲醚-1-O-β-D-葡萄糖苷

1. 主信息

英文名:	Physcion 8-glucoside
中文名:	大黄素甲醚-1-O-β-D-葡萄糖苷
CAS编号:	26296-54-8
化学分子式：	C₂₂H₂₂O₁₀
化学分子量：	446.4 g/mol
SMILES：	CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OC
来源：	药用大黄
结构类型：	醌类
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	5mg	HPLC≥96%	1440	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 54 57 0 1 0 0 0 0 0999 V2000 -2.5092 0.2860 -0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -0.4240 1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4306 2.5378 1.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6604 1.8645 -1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 0.3604 2.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -0.1982 -3.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 1.1869 1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -2.6608 -0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 2.9227 1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 1.4579 -0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 1.3562 0.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4821 1.6774 -0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6644 0.9082 1.3657 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6521 0.5413 -1.4962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8616 -0.1636 0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1487 0.8891 -2.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -1.3561 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -1.0658 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -2.0711 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -2.6487 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 0.3057 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -3.6519 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 0.5983 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -3.3669 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -0.4070 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 -1.7786 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.8942 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -0.1163 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -5.0329 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 1.1765 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 2.1795 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 2.7994 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 0.5944 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 2.6198 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 1.7731 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 -0.3812 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 -1.0783 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 1.7728 -2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 1.0632 -3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1877 2.8042 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 2.2998 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 0.0711 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 -2.8942 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -0.3530 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -4.1580 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 -0.8855 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -5.1323 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -5.7810 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -5.2674 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 3.1984 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 3.7339 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8608 2.8430 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 3.0798 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 3.5041 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 21 2 0 0 0 0 8 26 2 0 0 0 0 9 27 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 10 32 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 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 27 31 2 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 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

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4. 国际命名与标识

4.1 IUPAC Name

1-hydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

4.2 InChl

InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1

4.3 InChlKey

WLXGUTUUWXVZNM-DQMLXFRHSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OC

4.5 lsomeric SMILES

CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OC

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 0.866025 -5.5 0 0
M  V30 2 C 0.866025 -4.5 0 0
M  V30 3 C 2.2045e-15 -4 0 0
M  V30 4 C 1.59787e-15 -3 0 0
M  V30 5 C 0.866025 -2.5 0 0
M  V30 6 C 1.73205 -3 0 0
M  V30 7 C 1.73205 -4 0 0
M  V30 8 O 2.59808 -2.5 0 0
M  V30 9 C 3.4641 -3 0 0
M  V30 10 C 3.4641 -4 0 0
M  V30 11 C 4.33013 -4.5 0 0
M  V30 12 C 5.19615 -4 0 0
M  V30 13 C 5.19615 -3 0 0
M  V30 14 O 4.33013 -2.5 0 0
M  V30 15 C 6.06218 -2.5 0 0
M  V30 16 O 6.06218 -1.5 0 0
M  V30 17 O 6.06218 -4.5 0 0
M  V30 18 O 4.33013 -5.5 0 0
M  V30 19 O 2.59808 -4.5 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 O 1.73205 -1 0 0
M  V30 22 C 3.84593e-16 -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 -1.73205 -3 0 0
M  V30 26 C -1.73205 -1 0 0
M  V30 27 C -1.73205 -1.55431e-15 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 C -0 -0 0 0
M  V30 30 O 0.866025 0.5 0 0
M  V30 31 O -2.59808 0.5 0 0
M  V30 32 C -3.4641 -3.9968e-15 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 24
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 20
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 10 19
M  V30 16 1 11 12
M  V30 17 1 11 18
M  V30 18 1 12 13
M  V30 19 1 12 17
M  V30 20 1 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 1 22 29
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 1 23 26
M  V30 29 2 24 25
M  V30 30 2 26 27
M  V30 31 1 27 28
M  V30 32 1 27 31
M  V30 33 2 28 29
M  V30 34 1 29 30
M  V30 35 1 31 32
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
茺蔚子	Motherwort Fruit	Fructus Leonuri
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
番泻叶	Sen leaf	Folium Sene
枸骨叶	Folium Ilicis Cornutae	-
虎杖	rhizome of Gaint Knotweed	Rhizoma Polygoni cuspidati
决明子	Cassia Seed	Semen Cassiae;Semen Sene
唐古特大黄	Tangut Rhubarb	Rheum tanguticum
天山大黄	Tianshan Mountain Rhubarb	Rheum wittrocki
掌叶大黄	Sorrel Rhubarb	Rheum palmatum

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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