CAS号:199331-35-6-去氢粗毛甘草素C - Dehydroglyasperin C-科华智慧

1. 主信息

英文名:	Dehydroglyasperin C
中文名:	去氢粗毛甘草素C
CAS编号:	199331-35-6
化学分子式：	C₂₁H₂₂O₅
化学分子量：	354.4 g/mol
SMILES：	CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=C(C=C(C=C3)O)O)OC)C
来源：	-
结构类型：	异黄烷类
其它名称或标识：	dehydroglyasperin C

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 50 0 0 0 0 0 0 0999 V2000 -0.5349 2.7227 -0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -1.3459 0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 2.6881 0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 0.2332 2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -1.7593 -0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 0.6546 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 0.6592 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 2.0110 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -0.0200 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 0.6789 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 -0.0450 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 2.1850 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -0.0591 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 2.0100 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 2.6861 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 0.0399 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -0.6833 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9757 -0.1569 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 -0.3717 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -1.9871 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2311 -0.7605 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9926 -0.9754 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7396 -1.1699 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -1.6676 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -2.5428 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -3.0242 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -1.1256 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 2.5496 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 2.6311 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 0.6189 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -0.7818 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 3.7381 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.0211 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1687 -0.2271 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8148 -0.9131 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 -1.2920 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 2.0806 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -1.7179 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -0.9392 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -2.6514 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 -1.7541 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 -3.0430 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 -3.2650 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -2.6595 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -3.4366 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 -3.8522 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 0.0156 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3397 -1.8143 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 18 1 0 0 0 0 4 47 1 0 0 0 0 5 23 1 0 0 0 0 5 48 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol

4.2 InChl

InChI=1S/C21H22O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7-10,22-24H,6,11H2,1-3H3

4.3 InChlKey

UACNRZUVCUEUPY-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=C(C=C(C=C3)O)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 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -7.79423 1.5 0 0
M  V30 2 C -6.9282 2 0 0
M  V30 3 C -6.06218 1.5 0 0
M  V30 4 C -6.06218 0.5 0 0
M  V30 5 C -5.19615 1.33227e-14 0 0
M  V30 6 C -4.33013 0.5 0 0
M  V30 7 C -3.4641 9.99201e-15 0 0
M  V30 8 C -3.4641 -1 0 0
M  V30 9 C -4.33013 -1.5 0 0
M  V30 10 C -5.19615 -1 0 0
M  V30 11 O -6.06218 -1.5 0 0
M  V30 12 O -2.59808 -1.5 0 0
M  V30 13 C -1.73205 -1 0 0
M  V30 14 C -1.73205 5.32907e-15 0 0
M  V30 15 C -2.59808 0.5 0 0
M  V30 16 C -0.866025 0.5 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C 2.77556e-15 2 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 0.866025 0.5 0 0
M  V30 21 C 0 0 0 0
M  V30 22 O 1.73205 2 0 0
M  V30 23 O -1.73205 2 0 0
M  V30 24 O -4.33013 1.5 0 0
M  V30 25 C -3.4641 2 0 0
M  V30 26 C -6.9282 3 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 26
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 24
M  V30 10 1 7 15
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 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 23
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 1 19 22
M  V30 27 2 20 21
M  V30 28 1 24 25
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
粗毛甘草	Hirsute Licorice	Glycyrrhiza aspera

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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