CAS号:135432-48-3-芹糖新甘草苷 - Liquiritigenin-7-O-beta-D-glucopyranosyl-(1-->2)-beta-D-apiofuranoside-科华智慧

1. 主信息

英文名:	Liquiritigenin-7-O-beta-D-glucopyranosyl-(1-->2)-beta-D-apiofuranoside
中文名:	芹糖新甘草苷
CAS编号:	135432-48-3
化学分子式：	C₂₆H₃₀O₁₃
化学分子量：	550.5 g/mol
SMILES：	C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC=C(C=C5)O
来源：	-
结构类型：	N/A
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	10mg	HPLC≥98%	1400	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 2.8410 1.3778 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 2.1615 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -1.9383 0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 5.1107 1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -0.6300 0.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 1.3044 -1.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 4.3740 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 -1.3697 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 5.4289 1.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -4.5384 0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 -0.6849 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 -4.7752 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4531 1.8338 -0.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 0.4004 -0.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1303 4.1955 0.5829 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9078 0.1727 -1.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7258 3.4948 -0.6239 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6925 2.5110 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7001 -1.0605 -0.7051 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8956 -0.8868 -0.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7722 -2.2625 -0.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9876 3.0247 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 4.9298 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -3.4737 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -1.3445 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 -0.6775 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 -2.7381 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 -1.4062 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 -2.8012 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -1.4389 -0.4064 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1691 -2.7228 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 -3.4712 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 -3.5531 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 -0.5637 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5592 -0.2087 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7390 -0.1129 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 0.5973 -1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8714 0.6931 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3477 1.0482 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 0.7368 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 0.0922 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 2.9544 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 2.9734 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 -0.8430 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -1.1755 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 -2.5541 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 3.3179 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 2.4465 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 4.2697 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 5.7832 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -3.2549 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 -3.7948 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 5.4999 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 1.4158 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 3.8287 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 -1.5766 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 5.8960 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -5.2962 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 0.4059 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -3.2746 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 -1.6887 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9352 -3.3023 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 -2.5329 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -4.5543 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0592 -0.5521 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 -0.3685 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0581 0.8705 -2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3721 1.0399 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7776 2.0522 0.0099 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 16 1 0 0 0 0 6 54 1 0 0 0 0 7 17 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 30 1 0 0 0 0 12 33 2 0 0 0 0 13 39 1 0 0 0 0 13 69 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 18 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 28 1 0 0 0 0 26 59 1 0 0 0 0 27 32 2 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 65 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 38 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-7-[(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]oxy-2-(4-hydroxyphenyl)-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)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/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

NLALNSGFXCKLLY-DWMQJYMWSA-N

4.4 Canonical SMILES

C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC=C(C=C5)O

4.5 lsomeric SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)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 -1.73205 -1 0 0
M  V30 2 C -1.73205 -4.88498e-15 0 0
M  V30 3 O -2.59808 0.5 0 0
M  V30 4 C -3.4641 -7.32747e-15 0 0
M  V30 5 C -3.4641 -1 0 0
M  V30 6 C -2.59808 -1.5 0 0
M  V30 7 O -2.59808 -2.5 0 0
M  V30 8 C -4.33013 -1.5 0 0
M  V30 9 C -5.19615 -1 0 0
M  V30 10 C -5.19615 -8.88178e-15 0 0
M  V30 11 C -4.33013 0.5 0 0
M  V30 12 O -6.06218 0.5 0 0
M  V30 13 C -6.06218 1.5 0 0
M  V30 14 C -6.9282 2 0 0
M  V30 15 C -6.9282 3 0 0
M  V30 16 C -6.06218 3.5 0 0
M  V30 17 C -5.19615 3 0 0
M  V30 18 O -5.19615 2 0 0
M  V30 19 C -4.33013 3.5 0 0
M  V30 20 O -4.33013 4.5 0 0
M  V30 21 O -6.06218 4.5 0 0
M  V30 22 O -7.79423 3.5 0 0
M  V30 23 O -7.79423 1.5 0 0
M  V30 24 C -8.66025 2 0 0
M  V30 25 C -9.5738 1.59326 0 0
M  V30 26 C -10.2429 2.33641 0 0
M  V30 27 C -9.74293 3.20243 0 0
M  V30 28 O -8.76478 2.99452 0 0
M  V30 29 C -11.1565 2.74314 0 0
M  V30 30 O -11.261 3.73767 0 0
M  V30 31 O -11.0519 1.74862 0 0
M  V30 32 O -9.78171 0.615116 0 0
M  V30 33 C -0.866025 0.5 0 0
M  V30 34 C -0.866025 1.5 0 0
M  V30 35 C -6.77236e-15 2 0 0
M  V30 36 C 0.866025 1.5 0 0
M  V30 37 C 0.866025 0.5 0 0
M  V30 38 C -0 -0 0 0
M  V30 39 O 1.73205 2 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 33
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 12 13
M  V30 16 1 13 18
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 23
M  V30 20 1 15 16
M  V30 21 1 15 22
M  V30 22 1 16 17
M  V30 23 1 16 21
M  V30 24 1 17 18
M  V30 25 1 17 19
M  V30 26 1 19 20
M  V30 27 1 23 24
M  V30 28 1 24 28
M  V30 29 1 24 25
M  V30 30 1 25 26
M  V30 31 1 25 32
M  V30 32 1 26 27
M  V30 33 1 26 29
M  V30 34 1 26 31
M  V30 35 1 27 28
M  V30 36 1 29 30
M  V30 37 1 33 38
M  V30 38 2 33 34
M  V30 39 1 34 35
M  V30 40 2 35 36
M  V30 41 1 36 37
M  V30 42 1 36 39
M  V30 43 2 37 38
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