CAS号:486-62-4-芒柄花苷 - Ononin-科华智慧

1. 主信息

英文名:	Ononin
中文名:	芒柄花苷
CAS编号:	486-62-4
化学分子式：	C₂₂H₂₂O₉
化学分子量：	430.4 g/mol
SMILES：	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
来源：	葛麻姆密花豆白英红车轴草金钱松
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	calycosin-7-O-beta-D-glucoside ononin

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%	400	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	640	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	3840	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 53 56 0 1 0 0 0 0 0999 V2000 4.4685 0.7772 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 -1.0211 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 -1.7033 0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 1.1367 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -2.6092 0.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 3.5216 -0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 -2.0563 -0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 1.5837 0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8200 0.5184 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 -0.8601 0.7587 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7200 0.5292 0.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1727 -1.4529 0.0161 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4727 1.4135 0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0210 -0.4515 -0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7746 2.7655 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -0.6494 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -1.5316 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 0.6136 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 -1.1475 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 0.1144 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 0.9998 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 0.4970 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 -0.5113 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 -1.6807 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7757 -0.2424 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 -0.5755 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5271 0.3475 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7470 -0.3202 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8852 0.6030 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4952 0.2691 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5256 1.1228 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 -0.8295 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 0.4232 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 -1.7818 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 1.5962 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -0.2867 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 2.6525 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5119 3.3343 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -1.2928 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0668 1.8928 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -2.9544 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 3.0126 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -2.5151 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 1.3457 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 1.9888 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 -2.4850 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 -1.0344 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 0.6141 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2165 -0.5822 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4065 1.0628 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5398 0.4746 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1377 2.1221 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5649 1.2483 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 11 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 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 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 45 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 46 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 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

4.3 InChlKey

MGJLSBDCWOSMHL-MIUGBVLSSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 -6 0 0
M  V30 2 O 8.66025 -5 0 0
M  V30 3 C 7.79423 -4.5 0 0
M  V30 4 C 6.9282 -5 0 0
M  V30 5 C 6.06218 -4.5 0 0
M  V30 6 C 6.06218 -3.5 0 0
M  V30 7 C 6.9282 -3 0 0
M  V30 8 C 7.79423 -3.5 0 0
M  V30 9 C 5.19615 -3 0 0
M  V30 10 C 4.33013 -3.5 0 0
M  V30 11 O 3.4641 -3 0 0
M  V30 12 C 3.4641 -2 0 0
M  V30 13 C 4.33013 -1.5 0 0
M  V30 14 C 5.19615 -2 0 0
M  V30 15 O 6.06218 -1.5 0 0
M  V30 16 C 4.33013 -0.5 0 0
M  V30 17 C 3.4641 5.66214e-15 0 0
M  V30 18 C 2.59808 -0.5 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 O 1.73205 3.27516e-15 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 3.74501e-15 -2 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -1.73205 -4.60743e-15 0 0
M  V30 28 O -2.59808 -0.5 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O 5.61751e-15 -3 0 0
M  V30 31 O 1.73205 -2 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 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 14
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 19
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 13 16
M  V30 18 2 14 15
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 2 18 19
M  V30 22 1 18 20
M  V30 23 1 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 31
M  V30 28 1 23 24
M  V30 29 1 23 30
M  V30 30 1 24 25
M  V30 31 1 24 29
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 1 27 28
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