CAS号:119152-50-0-去甲汉黄芩素-7-0-葡萄糖醛酸苷

1. 主信息

英文名:	Glychionide A
中文名:	去甲汉黄芩素-7-0-葡萄糖醛酸苷
CAS编号:	119152-50-0
化学分子式：	C₂₁H₁₈O₁₁
化学分子量：	446.4 g/mol
SMILES：	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
来源：	黄芩
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	5,8-dihydroxy-flavone-7-O-beta-D-glucuronide glychionide A

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≥95%	3360	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 50 53 0 1 0 0 0 0 0999 V2000 2.8436 -0.4932 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 0.7951 1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 -0.7735 1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 1.3443 2.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -1.3217 -1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 -2.1797 -2.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -2.3876 -1.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 -0.1563 0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -0.8029 1.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 3.7639 -1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 3.1658 -1.8093 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 -0.1831 0.8035 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2840 0.2077 1.6192 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1674 -1.2008 -0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1100 0.5695 0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9422 -0.7518 -1.0693 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4370 -1.8512 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 1.1243 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 0.3211 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 2.2761 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 0.6720 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 1.8228 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 2.6298 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 2.1700 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 0.1631 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 1.2453 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 -0.7910 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1912 -0.3505 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 -2.1390 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2296 -1.2518 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 -3.0403 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9454 -2.5966 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 0.7104 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 -0.6047 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 -2.1877 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 1.4876 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 0.1269 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2556 -1.0177 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 1.1081 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 -0.4525 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 2.9136 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -2.9019 -3.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 1.4861 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -0.8815 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 4.1738 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4531 0.6923 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -2.5139 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2592 -0.9059 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 -4.0880 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7537 -3.2982 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 7 17 2 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 44 1 0 0 0 0 10 23 1 0 0 0 0 10 45 1 0 0 0 0 11 24 2 0 0 0 0 12 13 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 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6S)-6-(5,8-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/t15-,16-,17+,19-,21+/m0/s1

4.3 InChlKey

MOFOLNOWFPVLGZ-BHWDSYMASA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)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 6.06218 -0.5 0 0
M  V30 2 C 6.06218 -1.5 0 0
M  V30 3 C 5.19615 -2 0 0
M  V30 4 C 4.33013 -1.5 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 5.19615 -1.33227e-15 0 0
M  V30 7 C 3.4641 -2 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 2.59808 -3.5 0 0
M  V30 10 O 2.59808 -4.5 0 0
M  V30 11 C 1.73205 -3 0 0
M  V30 12 C 1.73205 -2 0 0
M  V30 13 O 2.59808 -1.5 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C -1.44329e-15 -2 0 0
M  V30 16 C -1.55431e-15 -3 0 0
M  V30 17 C 0.866025 -3.5 0 0
M  V30 18 O 0.866025 -4.5 0 0
M  V30 19 O -0.866025 -1.5 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 C -1.73205 -5.55112e-16 0 0
M  V30 22 C -1.73205 1 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 C -9.99201e-16 1 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 1 0 0
M  V30 28 O 0.866025 2.5 0 0
M  V30 29 O -0.866025 2.5 0 0
M  V30 30 O -2.59808 1.5 0 0
M  V30 31 O -2.59808 -0.5 0 0
M  V30 32 O 0.866025 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 1 7 13
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 17
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 14
M  V30 17 2 14 15
M  V30 18 1 14 32
M  V30 19 1 15 16
M  V30 20 1 15 19
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 19 20
M  V30 24 1 20 25
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 31
M  V30 28 1 22 23
M  V30 29 1 22 30
M  V30 30 1 23 24
M  V30 31 1 23 29
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 2 26 27
M  V30 35 1 26 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