CAS号:952068-57-4-巴利森苷E - Parishin E-科华智慧

1. 主信息

英文名:	Parishin E
中文名:	巴利森苷E
CAS编号:	952068-57-4
化学分子式：	C₁₉H₂₄O₁₃
化学分子量：	460.4 g/mol
SMILES：	C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O
来源：	天麻
结构类型：	其他化合物
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%	1296	点击购买	2-8℃，充氮保存	现货	-
科华智慧	20mg	HPLC≥98%	2400	点击购买	2-8℃，充氮保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 56 57 0 1 0 0 0 0 0999 V2000 4.5779 0.0865 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 -2.8074 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 -1.1505 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 1.6529 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 0.2927 -2.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -1.1831 3.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 1.3672 -0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6480 -0.1007 0.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -1.6545 1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5914 2.2536 0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 -0.6598 2.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2142 -2.9236 -2.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 -0.9912 -2.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 -1.4571 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9577 -1.1671 -1.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0809 -1.2392 1.0267 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2536 0.1820 -1.4783 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1104 0.3240 -0.4735 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4284 -1.4088 2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.8314 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 2.8503 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 0.9946 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -0.6911 0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4276 2.1959 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 0.2871 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 3.0325 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 1.1769 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7493 -2.0247 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 2.3922 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 1.4215 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 -0.9866 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 -1.8956 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1300 -0.8134 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -1.9743 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 -1.9507 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 1.0037 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -0.4054 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1783 -0.6739 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 -2.4162 2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -3.3873 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7318 -0.4306 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -0.4308 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 -1.2917 4.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 3.5044 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.2013 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -0.2549 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 0.7503 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 3.8291 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 0.5219 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -2.5722 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 -2.6509 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 2.3400 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 3.3754 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 0.7711 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -1.8298 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6918 -2.8441 -3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 40 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 23 1 0 0 0 0 8 54 1 0 0 0 0 9 31 1 0 0 0 0 9 55 1 0 0 0 0 10 30 2 0 0 0 0 11 31 2 0 0 0 0 12 32 1 0 0 0 0 12 56 1 0 0 0 0 13 32 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 32 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-hydroxy-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]butanedioic acid

4.2 InChl

InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1

4.3 InChlKey

XAIUTKHLNZBMEG-HUNOYVTQSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -2 0 0
M  V30 2 C 2.59808 -1.5 0 0
M  V30 3 C 2.59808 -0.5 0 0
M  V30 4 C 3.4641 1.16573e-15 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 C 5.19615 -2 0 0
M  V30 8 O 5.19615 -3 0 0
M  V30 9 C 4.33013 -3.5 0 0
M  V30 10 O 3.4641 -3 0 0
M  V30 11 C 4.33013 -4.5 0 0
M  V30 12 C 3.4641 -5 0 0
M  V30 13 C 3.9641 -5.86603 0 0
M  V30 14 C 4.9641 -5.86603 0 0
M  V30 15 O 5.4641 -6.73205 0 0
M  V30 16 O 5.4641 -5 0 0
M  V30 17 C 2.59808 -5.5 0 0
M  V30 18 O 2.59808 -6.5 0 0
M  V30 19 O 1.73205 -5 0 0
M  V30 20 O 2.9641 -4.13397 0 0
M  V30 21 O 1.73205 3.60822e-16 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 C 0.866025 -1.5 0 0
M  V30 24 C 1.68021e-15 -2 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -0.866025 -0.5 0 0
M  V30 27 O 0 0 0 0
M  V30 28 C -1.73205 -2.13718e-15 0 0
M  V30 29 O -2.59808 -0.5 0 0
M  V30 30 O -1.73205 -2 0 0
M  V30 31 O 2.52031e-15 -3 0 0
M  V30 32 O 1.73205 -2 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 3 21
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 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 12
M  V30 14 1 12 13
M  V30 15 1 12 17
M  V30 16 1 12 20
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 16
M  V30 20 2 17 18
M  V30 21 1 17 19
M  V30 22 1 21 22
M  V30 23 1 22 27
M  V30 24 1 22 23
M  V30 25 1 23 24
M  V30 26 1 23 32
M  V30 27 1 24 25
M  V30 28 1 24 31
M  V30 29 1 25 26
M  V30 30 1 25 30
M  V30 31 1 26 27
M  V30 32 1 26 28
M  V30 33 1 28 29
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