CAS号:27409-30-9-胡黄连苷I - Picroside I-科华智慧

1. 主信息

英文名:	Picroside I
中文名:	胡黄连苷I
CAS编号:	27409-30-9
化学分子式：	C₂₄H₂₈O₁₁
化学分子量：	492.5 g/mol
SMILES：	C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)CO)O)O)O)O
来源：	胡黄连
结构类型：	单萜类
其它名称或标识：	picroside I

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%	144	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 63 67 0 1 0 0 0 0 0999 V2000 -0.8045 -4.0422 -1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 -2.9834 -0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 -0.8565 2.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -1.3622 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -3.5489 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 0.8923 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 -1.2077 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 0.8856 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 3.3939 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 3.1584 -0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 1.5126 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -2.9330 -0.9663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3789 -2.7313 -1.4212 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1032 -2.6540 0.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3742 -2.7094 0.9904 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2090 -2.3061 -0.2491 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1718 -2.7324 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -1.2778 0.7897 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6218 -1.8373 2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -1.0389 2.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -0.1150 0.6989 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2565 -0.2929 0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0077 1.0368 0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7874 2.1752 0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2587 2.1331 -0.3459 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9932 3.1819 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 2.2734 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 2.3940 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 1.6227 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 1.6427 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9438 1.1398 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 2.1644 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 1.1587 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 2.1832 1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 1.6804 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -2.2906 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -3.4366 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 -3.7437 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -1.2281 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -1.6866 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -3.0198 -2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -0.5274 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -1.9014 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -2.7045 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -0.4623 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -3.3723 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 0.1590 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -0.7462 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 1.3344 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 2.4506 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 1.9583 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 4.1969 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 2.9728 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -0.8231 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 0.6035 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 3.5647 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 3.1233 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 0.9256 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7489 0.7293 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 2.5471 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0612 0.7667 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 2.5847 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5475 1.6937 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 17 1 0 0 0 0 5 46 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 54 1 0 0 0 0 8 23 1 0 0 0 0 8 55 1 0 0 0 0 9 25 1 0 0 0 0 9 56 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate

4.2 InChl

InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1

4.3 InChlKey

XZGPUOQGERGURE-LUVHZPKESA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -9.73981 -1.91355 0 0
M  V30 2 C -10.6058 -1.41355 0 0
M  V30 3 C -10.6058 -0.413545 0 0
M  V30 4 C -9.73981 0.0864545 0 0
M  V30 5 C -8.87378 -0.413545 0 0
M  V30 6 C -8.87378 -1.41355 0 0
M  V30 7 C -9.73981 1.08645 0 0
M  V30 8 C -8.87378 1.58645 0 0
M  V30 9 C -8.00776 1.08645 0 0
M  V30 10 O -8.00776 0.0864545 0 0
M  V30 11 O -7.14173 1.58645 0 0
M  V30 12 C -6.27571 1.08645 0 0
M  V30 13 C -5.40968 1.58645 0 0
M  V30 14 C -5.40968 2.58645 0 0
M  V30 15 C -4.54365 3.08645 0 0
M  V30 16 C -3.67763 2.58645 0 0
M  V30 17 C -3.67763 1.58645 0 0
M  V30 18 O -4.54365 1.08645 0 0
M  V30 19 O -2.8116 1.08645 0 0
M  V30 20 C -2.8116 0.0864545 0 0
M  V30 21 C -1.94558 -0.413545 0 0
M  V30 22 C -1.94558 -1.41355 0 0
M  V30 23 C -2.8116 -1.91355 0 0
M  V30 24 C -3.67763 -1.41355 0 0
M  V30 25 O -3.67763 -0.413545 0 0
M  V30 26 C -0.994522 -1.72256 0 0
M  V30 27 C -0.406737 -0.913545 0 0
M  V30 28 C -0.994522 -0.104528 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 C -1.5232 0.744293 0 0
M  V30 31 O -1.05244 1.62655 0 0
M  V30 32 O -0.685505 -2.67362 0 0
M  V30 33 O -2.8116 3.08645 0 0
M  V30 34 O -4.54365 4.08645 0 0
M  V30 35 O -6.27571 3.08645 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 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 9 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 14 35
M  V30 18 1 15 16
M  V30 19 1 15 34
M  V30 20 1 16 17
M  V30 21 1 16 33
M  V30 22 1 17 18
M  V30 23 1 17 19
M  V30 24 1 19 20
M  V30 25 1 20 25
M  V30 26 1 20 21
M  V30 27 1 21 28
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 22 26
M  V30 31 2 23 24
M  V30 32 1 24 25
M  V30 33 1 26 27
M  V30 34 1 26 32
M  V30 35 1 27 29
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 28 30
M  V30 39 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型