CAS号:23013-84-5-甘草酚 - Glycyrol-科华智慧

1. 主信息

英文名:	Glycyrol
中文名:	甘草酚
CAS编号:	23013-84-5
化学分子式：	C₂₁H₁₈O₆
化学分子量：	366.4 g/mol
SMILES：	CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C
来源：	甘草
结构类型：	香豆素类
其它名称或标识：	neoglycyrol

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%	960	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 45 48 0 0 0 0 0 0 0999 V2000 1.3128 0.9485 0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -3.0347 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 1.3327 0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 -2.5487 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -3.3213 -0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 3.1074 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -0.8105 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -0.3510 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -1.1378 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -0.0107 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -0.2619 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -2.1903 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 -0.5986 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 1.0080 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 0.2498 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -1.9764 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -2.7838 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 -2.5613 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 -0.3879 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 2.1652 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5868 0.7926 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 0.7602 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 2.0121 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 2.0808 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 1.7763 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 3.1874 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 2.5539 -2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 -0.3148 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 1.0363 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -3.8524 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -1.3529 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 3.1289 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 0.0374 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 0.6668 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 -1.9016 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 1.6792 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 1.2186 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 2.8332 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 2.9357 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 3.4930 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 4.0633 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 1.7140 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 3.1509 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 3.1664 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 3.8905 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 18 2 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 17 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 24 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one

4.2 InChl

InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3

4.3 InChlKey

LWESBHWAOZORCQ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.41735 -4.46701 0 0
M  V30 2 C 3.29062 -3.96268 0 0
M  V30 3 C 3.2905 -2.95425 0 0
M  V30 4 C 4.16377 -2.44992 0 0
M  V30 5 C 4.16365 -1.44149 0 0
M  V30 6 C 3.33117 -0.960991 0 0
M  V30 7 C 3.33105 0.000201613 0 0
M  V30 8 C 4.16341 0.480899 0 0
M  V30 9 C 4.99589 0.000403142 0 0
M  V30 10 C 4.996 -0.96079 0 0
M  V30 11 O 5.8694 -1.4649 0 0
M  V30 12 O 4.16335 1.44269 0 0
M  V30 13 C 3.33094 1.92329 0 0
M  V30 14 O 3.33088 2.92329 0 0
M  V30 15 C 2.49808 1.44259 0 0
M  V30 16 C 2.49814 0.480798 0 0
M  V30 17 O 1.66578 0.000100822 0 0
M  V30 18 C 0.832859 0.480697 0 0
M  V30 19 C 0.832801 1.44249 0 0
M  V30 20 C -0.000116395 1.92309 0 0
M  V30 21 C -0.832476 1.44239 0 0
M  V30 22 C -0.832418 0.480597 0 0
M  V30 23 C 0 0 0 0
M  V30 24 O -1.69843 -0.0194297 0 0
M  V30 25 O 2.4579 -1.46532 0 0
M  V30 26 C 2.45802 -2.47375 0 0
M  V30 27 C 4.16401 -4.4668 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 27
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 25
M  V30 10 1 7 16
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 12
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 1 15 19
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 23
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 2 22 23
M  V30 29 1 22 24
M  V30 30 1 25 26
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
孢子甘蓝	Brussels Sprout	Brassica oleracea var. gemmifera
楮实子	Broussonetiae Fructus	-
粗毛甘草	Hirsute Licorice	Glycyrrhiza aspera
大青叶	Isatis leaf	Folium Isatidis
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
净化花椰菜	Cauliflory Brassica	Brassica oleracea var. botrytis subvar. cauliflora
聚散花椰菜	Cymose Brassica	Brassica oleracea var. botrytis subvar. cymosa
苦杏仁	bitter Apricot seed	Semen armeniacae amarum
蓼大青叶	Indigoplant Leaf	Folium Polygoni Tinctorii

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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