CAS号:20633-67-4-毛蕊异黄酮苷；毛蕊异黄酮葡萄糖苷

1. 主信息

英文名:	Calycosin-7-glucoside
中文名:	毛蕊异黄酮苷；毛蕊异黄酮葡萄糖苷
CAS编号:	20633-67-4
化学分子式：	C₂₂H₂₂O₁₀
化学分子量：	446.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	蒙古黄耆
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	20mg	HPLC≥98%	640	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 3.9722 -0.6210 0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 1.6527 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0026 0.1595 0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -2.4365 -0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 2.2622 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 -3.1024 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -0.1519 1.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 1.5572 -1.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2781 -0.9067 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4474 1.3065 1.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 -0.0588 -0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2468 -1.4498 0.1578 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7562 1.0247 0.2002 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7924 -1.6533 -0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3249 0.6733 -0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2402 -2.9888 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 1.5025 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 0.7505 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 2.1006 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 0.5976 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 1.1956 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 1.9497 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 1.0243 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 0.1870 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -0.3219 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 -0.0958 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 0.7455 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.2074 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 0.4766 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 -1.4764 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -0.6344 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6202 -2.0612 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 0.0006 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3508 -1.5660 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 1.1771 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -1.6276 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 0.7085 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -3.0527 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 -3.8368 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -0.5517 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 -3.2843 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 2.9251 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -2.3445 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 0.2879 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 2.6874 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 2.4240 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -0.9474 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 1.6148 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -1.8722 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 -2.3558 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3378 0.9702 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2549 -2.9800 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2926 -1.9676 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7132 -2.1250 -1.0487 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 43 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 8 23 2 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 29 1 0 0 0 0 10 51 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 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 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 31 2 0 0 0 0 30 31 1 0 0 0 0 30 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

3-(3-hydroxy-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/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

4.3 InChlKey

WACBUPFEGWUGPB-MIUGBVLSSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

COC1=C(C=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)O

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 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 -1.11022e-16 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 -5.55112e-17 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 4.03822e-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 -2.60902e-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 6.05733e-15 -3 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 6.9282 -6 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 32
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 14
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 19
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 13 16
M  V30 19 2 14 15
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 20
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 31
M  V30 29 1 23 24
M  V30 30 1 23 30
M  V30 31 1 24 25
M  V30 32 1 24 29
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 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
黄芪	root of Membranous Milkvetch	Radix Astragali
剑叶龙血树	Swordleaf Dracaena Equivalent plant: Daemonorops d	Dracaena cochinchinensis
蒙古黄芪	Mongolian Milkvetch	Astragalus mongholicus
沙苑子	Flatstem Milkvetch Seed	Semen Astragali Complati
筒鞘蛇菰	Involucrate Balanophora	Balanophora involucrata
土荆皮	Pseudolaricis Cortex	-

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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