CAS号:65995-63-3-安石榴苷 - Punicalagin-科华智慧

1. 主信息

英文名:	Punicalagin
中文名:	安石榴苷
CAS编号:	65995-63-3
化学分子式：	C₄₈H₂₈O₃₀
化学分子量：	1084.7 g/mol
SMILES：	C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O
来源：	石榴
结构类型：	鞣质
其它名称或标识：	punicalagin

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%	560	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

补充中

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4. 国际命名与标识

4.1 IUPAC Name

(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone

4.2 InChl

InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1

4.3 InChlKey

ZJVUMAFASBFUBG-UYMKNUMKSA-N

4.4 Canonical SMILES

C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 88 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.19778 -1.72565 0 0
M  V30 2 C 1.8794 -1.07235 0 0
M  V30 3 C 2.29648 -0.225325 0 0
M  V30 4 C 3.23857 -0.163012 0 0
M  V30 5 C 3.76358 -0.947726 0 0
M  V30 6 C 3.3465 -1.79475 0 0
M  V30 7 O 2.40441 -1.85707 0 0
M  V30 8 O 3.94643 -2.69146 0 0
M  V30 9 O 4.64956 -1.27398 0 0
M  V30 10 C 5.5581 -1.01716 0 0
M  V30 11 O 6.15804 -1.91387 0 0
M  V30 12 C 6.14217 -0.275357 0 0
M  V30 13 C 6.94097 -0.778689 0 0
M  V30 14 C 7.77626 -0.338582 0 0
M  V30 15 C 7.81276 0.604857 0 0
M  V30 16 C 7.01397 1.10819 0 0
M  V30 17 C 6.17868 0.668082 0 0
M  V30 18 C 5.65367 1.4528 0 0
M  V30 19 C 6.37921 2.05695 0 0
M  V30 20 C 6.21876 2.98737 0 0
M  V30 21 C 5.33278 3.31362 0 0
M  V30 22 C 4.60724 2.70946 0 0
M  V30 23 C 4.76769 1.77905 0 0
M  V30 24 C 3.85914 1.52223 0 0
M  V30 25 O 3.25921 2.41894 0 0
M  V30 26 O 3.27507 0.780427 0 0
M  V30 27 O 5.14943 4.37682 0 0
M  V30 28 O 7.04784 3.67775 0 0
M  V30 29 O 7.39164 1.68414 0 0
M  V30 30 O 7.05568 2.18627 0 0
M  V30 31 O 8.76727 1.10777 0 0
M  V30 32 O 8.68905 -0.913748 0 0
M  V30 33 O 2.39871 0.713269 0 0
M  V30 34 C 2.17375 1.63022 0 0
M  V30 35 O 3.16101 2.06533 0 0
M  V30 36 C 1.64874 2.41494 0 0
M  V30 37 C 2.5127 2.7957 0 0
M  V30 38 C 2.61492 3.7343 0 0
M  V30 39 C 1.85319 4.29213 0 0
M  V30 40 C 0.989231 3.91136 0 0
M  V30 41 C 0.887006 2.97276 0 0
M  V30 42 C -0.0195776 3.23642 0 0
M  V30 43 C 0.920968 2.70359 0 0
M  V30 44 C 0.927035 1.61702 0 0
M  V30 45 C -0.00512226 1.07213 0 0
M  V30 46 C -0.943347 1.61381 0 0
M  V30 47 C -0.951735 2.69153 0 0
M  V30 48 C -1.88343 3.22204 0 0
M  V30 49 O -1.88913 4.22533 0 0
M  V30 50 O -2.81046 2.68015 0 0
M  V30 51 C -2.81605 1.60176 0 0
M  V30 52 C -3.74821 1.05687 0 0
M  V30 53 C -3.72816 -0.0290283 0 0
M  V30 54 C -2.80159 -0.562532 0 0
M  V30 55 C -2.27659 -1.34725 0 0
M  V30 56 C -3.14055 -1.72801 0 0
M  V30 57 C -3.24277 -2.66661 0 0
M  V30 58 C -2.48104 -3.22443 0 0
M  V30 59 C -1.61708 -2.84367 0 0
M  V30 60 C -1.51485 -1.90507 0 0
M  V30 61 C -0.608268 -2.16873 0 0
M  V30 62 O -0.725083 -3.24128 0 0
M  V30 63 O 0.333818 -2.10642 0 0
M  V30 64 O -2.59785 -4.29698 0 0
M  V30 65 O -4.23003 -3.10172 0 0
M  V30 66 O -4.01099 -1.09058 0 0
M  V30 67 C -1.86944 -0.0176441 0 0
M  V30 68 C -1.87038 1.07192 0 0
M  V30 69 C -0.927036 -0.541894 0 0
M  V30 70 O -0.921337 -1.54518 0 0
M  V30 71 O 0 -0 0 0
M  V30 72 O -4.59208 -0.539184 0 0
M  V30 73 O -4.62301 1.54813 0 0
M  V30 74 O 1.80184 1.12576 0 0
M  V30 75 O 1.78638 3.2112 0 0
M  V30 76 O 0.118784 4.5488 0 0
M  V30 77 O 1.97001 5.36467 0 0
M  V30 78 O 3.60219 4.16941 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 63
M  V30 2 1 1 2
M  V30 3 1 2 7
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 33
M  V30 7 1 4 26
M  V30 8 1 4 5
M  V30 9 1 5 6
M  V30 10 1 5 9
M  V30 11 1 6 7
M  V30 12 1 6 8
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 1 12 17
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 32
M  V30 21 1 15 16
M  V30 22 1 15 31
M  V30 23 2 16 17
M  V30 24 1 16 30
M  V30 25 1 17 18
M  V30 26 1 18 23
M  V30 27 2 18 19
M  V30 28 1 19 20
M  V30 29 1 19 29
M  V30 30 2 20 21
M  V30 31 1 20 28
M  V30 32 1 21 22
M  V30 33 1 21 27
M  V30 34 2 22 23
M  V30 35 1 23 24
M  V30 36 2 24 25
M  V30 37 1 24 26
M  V30 38 1 33 34
M  V30 39 2 34 35
M  V30 40 1 34 36
M  V30 41 1 36 41
M  V30 42 2 36 37
M  V30 43 1 37 38
M  V30 44 2 38 39
M  V30 45 1 38 78
M  V30 46 1 39 40
M  V30 47 1 39 77
M  V30 48 2 40 41
M  V30 49 1 40 76
M  V30 50 1 41 42
M  V30 51 1 42 47
M  V30 52 2 42 43
M  V30 53 1 43 44
M  V30 54 1 43 75
M  V30 55 2 44 45
M  V30 56 1 44 74
M  V30 57 1 45 71
M  V30 58 1 45 46
M  V30 59 1 46 68
M  V30 60 2 46 47
M  V30 61 1 47 48
M  V30 62 2 48 49
M  V30 63 1 48 50
M  V30 64 1 50 51
M  V30 65 1 51 68
M  V30 66 2 51 52
M  V30 67 1 52 53
M  V30 68 1 52 73
M  V30 69 2 53 54
M  V30 70 1 53 72
M  V30 71 1 54 55
M  V30 72 1 54 67
M  V30 73 1 55 60
M  V30 74 2 55 56
M  V30 75 1 56 57
M  V30 76 1 56 66
M  V30 77 2 57 58
M  V30 78 1 57 65
M  V30 79 1 58 59
M  V30 80 1 58 64
M  V30 81 2 59 60
M  V30 82 1 60 61
M  V30 83 2 61 62
M  V30 84 1 61 63
M  V30 85 2 67 68
M  V30 86 1 67 69
M  V30 87 2 69 70
M  V30 88 1 69 71
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
茯苓	Indian Bread	Poria
诃子	Medicine Termilia Fruit	Fructus Chebulae
佩兰	Fortune Eupatorium Herb	Herba Eupatorii
使君子	fruit of Rangooncreeper	Fructus Quisqualis
石榴皮	Pomegrate Rind	Pericarpium Grati

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	28690198
BHLHE40	3p26.1	28690198
CEBPB	20q13.13	28690198
CSF1	1p13.3	28690198
FOS	14q24.3	28690198
FOXO1	13q14.11	30878647
GPR35	2q37.3	28690198
HMGB1	13q12.3	28690198
HMOX1	22q12.3	28690198
IL10	1q32.1	28690198

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8. 相关疾病

疾病名称	疾病类型	参考文献
Body Weight	phenotype	24393106
Hyperlipidemia	disease	30878647
Inflammation	phenotype	28690198
Inflammation	phenotype	24393106
Insulin Resistance	phenotype	24393106
Non-alcoholic Fatty Liver Disease	disease	24393106
Obesity	disease	24393106

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