CAS号:551-15-5-甘草苷 - Liquiritin-科华智慧

1. 主信息

英文名:	Liquiritin
中文名:	甘草苷
CAS编号:	551-15-5
化学分子式：	C₂₁H₂₂O₉
化学分子量：	418.4 g/mol
SMILES：	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
来源：	忍冬甘草黄耆三七滇黄精
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	7-hydroxyflavanone 4'-O-glucoside likviritin Likviriton liquiritin liquiritoside

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%	80	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 52 55 0 1 0 0 0 0 0999 V2000 -3.8005 0.4505 0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -1.6619 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5162 -1.1668 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0486 1.6334 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 -2.7442 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 3.1360 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -0.8100 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 3.1500 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9121 -2.1687 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -0.6334 -0.6207 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1487 0.7900 -0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1343 -1.5202 -0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7246 1.3316 -0.2165 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7696 -0.8415 -0.1775 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5743 2.7051 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 0.2018 0.5276 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5200 -1.2123 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -0.2960 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 1.5217 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -0.9605 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.0094 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -0.5010 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -0.5502 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 1.9694 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 0.8932 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -0.4381 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4778 1.1988 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -1.4676 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9935 -1.1647 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4147 0.1652 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2223 -0.6378 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4585 0.7966 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -1.7786 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 1.4222 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -0.7557 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 2.6679 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2331 3.4452 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1993 -0.5754 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 1.6388 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -3.2780 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.3415 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 2.2926 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 1.4327 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -1.1179 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -1.2213 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 2.4672 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.3074 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.4116 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 2.2272 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 -2.5032 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4739 0.4030 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -3.0227 -0.2534 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 17 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 24 2 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 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 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1

4.3 InChlKey

DEMKZLAVQYISIA-ZRWXNEIDSA-N

4.4 Canonical SMILES

C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=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 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -2.19269e-15 0 0
M  V30 2 C 4.33013 0.5 0 0
M  V30 3 O 4.33013 1.5 0 0
M  V30 4 C 5.19615 2 0 0
M  V30 5 C 6.06218 1.5 0 0
M  V30 6 C 6.06218 0.5 0 0
M  V30 7 O 6.9282 -7.77156e-16 0 0
M  V30 8 C 6.9282 2 0 0
M  V30 9 C 6.9282 3 0 0
M  V30 10 C 6.06218 3.5 0 0
M  V30 11 C 5.19615 3 0 0
M  V30 12 O 6.06218 4.5 0 0
M  V30 13 C 3.4641 -1.4988e-15 0 0
M  V30 14 C 3.4641 -1 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C 1.73205 -1 0 0
M  V30 17 C 1.73205 -1.02696e-15 0 0
M  V30 18 C 2.59808 0.5 0 0
M  V30 19 O 0.866025 -1.5 0 0
M  V30 20 C 1.07571e-16 -1 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 C -1.73205 -1 0 0
M  V30 23 C -1.73205 -1.94289e-16 0 0
M  V30 24 C -0.866025 0.5 0 0
M  V30 25 O 0 0 0 0
M  V30 26 C -0.866025 1.5 0 0
M  V30 27 O -1.73205 2 0 0
M  V30 28 O -2.59808 0.5 0 0
M  V30 29 O -2.59808 -1.5 0 0
M  V30 30 O -0.866025 -2.5 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 13
M  V30 5 1 3 4
M  V30 6 1 4 11
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 8
M  V30 10 2 6 7
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 16 19
M  V30 21 2 17 18
M  V30 22 1 19 20
M  V30 23 1 20 25
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 30
M  V30 27 1 22 23
M  V30 28 1 22 29
M  V30 29 1 23 24
M  V30 30 1 23 28
M  V30 31 1 24 25
M  V30 32 1 24 26
M  V30 33 1 26 27
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
垂盆草	all - grass of Stringy stonecrop	Herba Sedi sarmentosi
粗毛甘草	Hirsute Licorice	Glycyrrhiza aspera
地骨皮	root - bark of Chinese Wolfberry	Cortex Lycii Radicis
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
佛甲草	Linear Stonecrop	Sedum lineare [Syn. Sedum obtuso-lineare ]
甘草	Root of Ural Licorice	Radix Glycyrrhizae
甘草节	Glycyrrhiza uralensis Fisch	-
甘草稍	tip of Licorice root	Radix Glycyrrhizae uralensis
甘草头	Rhizoma Glycyrrhizae uralensis	-
光果甘草	Licorice	Glycyrrhiza glabra

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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