CAS号:74639-14-8-芹糖甘草苷 - Liquiritin apioside-科华智慧

1. 主信息

英文名:	Liquiritin apioside
中文名:	芹糖甘草苷
CAS编号:	74639-14-8
化学分子式：	C₂₆H₃₀O₁₃
化学分子量：	550.5 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)OC5C(C(CO5)(CO)O)O
来源：	甘草
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	-

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%	800	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 69 73 0 1 0 0 0 0 0999 V2000 -3.8113 -0.0382 -0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 -1.4461 0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 2.7043 0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 -3.5337 0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 0.4111 0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 2.0815 -0.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5064 -2.3595 -2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 4.6883 -1.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 -5.7174 0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 5.1667 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 0.1119 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6005 -1.2191 2.6263 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0497 0.4497 -3.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 1.1407 -0.1707 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5959 -3.4406 -0.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4804 -2.3336 -1.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4448 2.2899 -0.9297 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5298 -1.0819 -0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1825 3.6306 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3221 1.4598 0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6924 3.8029 0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7323 -2.8737 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 -4.8089 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 5.0800 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 0.1367 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -1.1324 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 1.1258 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.7267 0.5425 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2429 -0.4233 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 -1.4123 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 0.8457 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 -0.5097 1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9005 -0.8167 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -0.5343 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 -0.0641 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 0.2807 -1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8370 -0.6931 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5291 0.1246 -2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 -0.3658 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 0.9915 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 -2.3939 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 2.3096 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 -0.7611 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 3.6936 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 1.5038 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 3.8451 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 -3.0608 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 -3.2382 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -4.7838 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 -5.1834 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 5.0578 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 5.9694 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 -4.2190 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 2.0366 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4118 -1.5594 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 4.6492 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 -6.5832 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 5.9832 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -1.9045 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 2.1162 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -1.7717 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 -2.4050 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 1.6322 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 0.5255 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -1.1736 2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5107 0.6603 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 -1.0573 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4274 -0.4873 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 0.7713 -3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 53 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 54 1 0 0 0 0 7 16 1 0 0 0 0 7 55 1 0 0 0 0 8 19 1 0 0 0 0 8 56 1 0 0 0 0 9 23 1 0 0 0 0 9 57 1 0 0 0 0 10 24 1 0 0 0 0 10 58 1 0 0 0 0 11 28 1 0 0 0 0 11 35 1 0 0 0 0 12 33 2 0 0 0 0 13 38 1 0 0 0 0 13 69 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 31 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 39 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1

4.3 InChlKey

FTVKHUHJWDMWIR-DWMQJYMWSA-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)OC5C(C(CO5)(CO)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[C@H]5[C@@H]([C@](CO5)(CO)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.16671 -5.49452 0 0
M  V30 2 C 6.16671 -4.49452 0 0
M  V30 3 O 7.03273 -3.99452 0 0
M  V30 4 C 7.89876 -4.49452 0 0
M  V30 5 C 7.89876 -5.49452 0 0
M  V30 6 C 7.03273 -5.99452 0 0
M  V30 7 O 7.03273 -6.99452 0 0
M  V30 8 C 8.76478 -5.99452 0 0
M  V30 9 C 9.63081 -5.49452 0 0
M  V30 10 C 9.63081 -4.49452 0 0
M  V30 11 C 8.76478 -3.99452 0 0
M  V30 12 O 10.4968 -3.99452 0 0
M  V30 13 C 5.30068 -3.99452 0 0
M  V30 14 C 4.43466 -4.49452 0 0
M  V30 15 C 3.56863 -3.99452 0 0
M  V30 16 C 3.56863 -2.99452 0 0
M  V30 17 C 4.43466 -2.49452 0 0
M  V30 18 C 5.30068 -2.99452 0 0
M  V30 19 O 2.7026 -2.49452 0 0
M  V30 20 C 2.7026 -1.49452 0 0
M  V30 21 C 1.83658 -0.994522 0 0
M  V30 22 C 1.83658 0.0054781 0 0
M  V30 23 C 2.7026 0.505478 0 0
M  V30 24 C 3.56863 0.0054781 0 0
M  V30 25 O 3.56863 -0.994522 0 0
M  V30 26 C 4.43466 0.505478 0 0
M  V30 27 O 4.43466 1.50548 0 0
M  V30 28 O 2.7026 1.50548 0 0
M  V30 29 O 0.970554 0.505478 0 0
M  V30 30 O 0.970554 -1.49452 0 0
M  V30 31 C 0.104528 -0.994522 0 0
M  V30 32 C -0.809017 -1.40126 0 0
M  V30 33 C -1.47815 -0.658114 0 0
M  V30 34 C -0.978148 0.207912 0 0
M  V30 35 O -0 -0 0 0
M  V30 36 C -2.39169 -0.251377 0 0
M  V30 37 O -2.49622 0.743145 0 0
M  V30 38 O -2.28716 -1.2459 0 0
M  V30 39 O -1.01693 -2.37941 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 34 1 30 31
M  V30 35 1 31 35
M  V30 36 1 31 32
M  V30 37 1 32 33
M  V30 38 1 32 39
M  V30 39 1 33 34
M  V30 40 1 33 36
M  V30 41 1 33 38
M  V30 42 1 34 35
M  V30 43 1 36 37
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
甘草	Root of Ural Licorice	Radix Glycyrrhizae

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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