CAS号:120926-46-7-芹糖异甘草苷 - Isoliquiritin apioside-科华智慧

1. 主信息

英文名:	Isoliquiritin apioside
中文名:	芹糖异甘草苷
CAS编号:	120926-46-7
化学分子式：	C₂₆H₃₀O₁₃
化学分子量：	550.5 g/mol
SMILES：	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=CC(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O
来源：	甘草掌叶大黄肉桂
结构类型：	查耳酮类/二氢查耳酮类
其它名称或标识：	4-O-(beta-D-apiofuranosyl(1-2)-beta-D-glucopyranosyl)isoliquiritigenin isoliquiritin apioside

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%	1120	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1680	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 72 0 1 0 0 0 0 0999 V2000 -4.1455 0.2353 -0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 -1.0892 0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 2.6960 0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8267 -2.8075 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2371 -1.7786 -2.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 2.6797 -0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 0.3701 0.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 5.0260 -1.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4888 -5.2596 0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 4.9166 0.9697 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 -2.8521 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2425 -1.8249 -2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0654 1.6762 -0.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 1.4073 -0.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4994 -2.9601 -0.0599 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2078 -1.9120 -1.1176 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3625 2.6386 -0.9570 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0254 -0.6532 -0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8602 3.9271 -0.3052 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4012 1.4735 0.1244 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3586 3.8426 -0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5334 -2.5296 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 -4.3948 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 5.0689 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -0.1355 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 0.6803 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -1.4667 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 0.1647 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 -1.9822 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 -1.1665 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -1.7042 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 -0.9670 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 -1.6336 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7533 -0.7698 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5429 -0.9007 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 0.1833 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6557 -0.0786 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1895 1.0055 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9789 0.8745 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 1.3760 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -2.1504 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 2.5779 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -0.1529 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 4.1110 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 1.3952 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 3.7619 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -2.8195 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -2.9032 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 -4.5565 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 -4.6612 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 5.1571 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 5.9874 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9544 -3.4644 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0124 -1.0189 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1036 2.7110 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 4.8786 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3651 -6.1685 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 5.7049 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 1.7131 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 -2.1053 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.8299 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -3.0213 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -2.7890 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 0.1144 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 0.2940 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2672 -0.1854 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4374 1.7451 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4442 -2.3193 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4946 1.4493 -1.3695 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 16 1 0 0 0 0 5 54 1 0 0 0 0 6 17 1 0 0 0 0 6 55 1 0 0 0 0 7 20 1 0 0 0 0 7 25 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 33 2 0 0 0 0 12 35 1 0 0 0 0 12 68 1 0 0 0 0 13 39 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 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 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 33 34 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 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 39 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-3-[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]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

4.2 InChl

InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1

4.3 InChlKey

VMMVZVPAYFZNBM-KVFWHIKKSA-N

4.4 Canonical SMILES

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=CC(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O

4.5 lsomeric SMILES

C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 9.74293 6.20243 0 0
M  V30 2 C 10.2429 5.33641 0 0
M  V30 3 C 9.5738 4.59326 0 0
M  V30 4 C 8.66025 5 0 0
M  V30 5 O 8.76478 5.99452 0 0
M  V30 6 O 7.79423 4.5 0 0
M  V30 7 C 6.9282 5 0 0
M  V30 8 C 6.9282 6 0 0
M  V30 9 C 6.06218 6.5 0 0
M  V30 10 C 5.19615 6 0 0
M  V30 11 O 5.19615 5 0 0
M  V30 12 C 6.06218 4.5 0 0
M  V30 13 O 6.06218 3.5 0 0
M  V30 14 C 5.19615 3 0 0
M  V30 15 C 4.33013 3.5 0 0
M  V30 16 C 3.4641 3 0 0
M  V30 17 C 3.4641 2 0 0
M  V30 18 C 4.33013 1.5 0 0
M  V30 19 C 5.19615 2 0 0
M  V30 20 C 2.59808 1.5 0 0
M  V30 21 C 2.59808 0.5 0 0
M  V30 22 C 1.73205 -2.22045e-15 0 0
M  V30 23 O 1.73205 -1 0 0
M  V30 24 C 0.866025 0.5 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 C 3.33067e-16 2 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 O -1.73205 2 0 0
M  V30 31 O 1.73205 2 0 0
M  V30 32 C 4.33013 6.5 0 0
M  V30 33 O 3.4641 6 0 0
M  V30 34 O 6.06218 7.5 0 0
M  V30 35 O 7.79423 6.5 0 0
M  V30 36 O 9.78171 3.61512 0 0
M  V30 37 C 11.0519 4.74862 0 0
M  V30 38 O 11.9655 5.15536 0 0
M  V30 39 O 11.1565 5.74314 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 37
M  V30 5 1 2 39
M  V30 6 1 3 4
M  V30 7 1 3 36
M  V30 8 1 4 5
M  V30 9 1 4 6
M  V30 10 1 6 7
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 35
M  V30 15 1 9 10
M  V30 16 1 9 34
M  V30 17 1 10 11
M  V30 18 1 10 32
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 14 19
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 1 17 20
M  V30 28 2 18 19
M  V30 29 2 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 22 24
M  V30 33 1 24 29
M  V30 34 2 24 25
M  V30 35 1 25 26
M  V30 36 1 25 31
M  V30 37 2 26 27
M  V30 38 1 27 28
M  V30 39 1 27 30
M  V30 40 2 28 29
M  V30 41 1 32 33
M  V30 42 1 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