CAS号:5119-48-2-醉茄素A - Withaferin A-科华智慧

1. 主信息

英文名:	Withaferin A
中文名:	醉茄素A
CAS编号:	5119-48-2
化学分子式：	C₂₈H₃₈O₆
化学分子量：	470.6 g/mol
SMILES：	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO
来源：	睡茄
结构类型：	其他甾体化合物
其它名称或标识：	5,6-epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dienoic acid delta-lactone withaferin A

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	5mg	HPLC≥95%	648	点击购买	2-8℃	现货	-
科华智慧	25mg	HPLC≥95%	1792	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 72 77 0 1 0 0 0 0 0999 V2000 4.8515 1.8149 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3874 0.8903 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 -2.7992 -0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 -0.2089 1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 -0.3096 1.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7687 -0.7773 -1.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 0.9968 0.0988 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1071 0.6782 -0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7589 -0.4510 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3268 -0.5887 0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6926 1.0051 -0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1104 0.0673 0.7375 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3867 1.9225 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9132 1.9644 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 0.3637 0.2149 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8989 -1.4766 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -1.3600 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 2.3247 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 1.8989 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 0.5542 -0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6340 -0.9173 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 -1.8049 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 0.4063 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -0.1358 1.0699 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0054 -0.7709 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -1.8419 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 0.2593 0.4559 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6176 -1.6521 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 -0.3470 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 -0.0646 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -0.1515 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6172 0.0823 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 0.0124 -2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0381 0.4158 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 1.3223 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.6951 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 0.6524 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 2.6158 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 1.7304 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 2.9901 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 -0.0891 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -1.3585 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -2.5013 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -1.6611 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 -2.0954 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 2.9429 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 2.9139 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 2.4196 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 2.1777 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 1.2890 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -1.9169 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -0.9049 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -0.1858 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.3820 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -0.3371 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 0.4318 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 0.3110 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0209 -0.8520 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -2.7741 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 1.3523 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -2.1733 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -1.9169 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -2.0792 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1493 1.7936 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 -1.4337 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 0.0937 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.8742 -3.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 0.8987 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 0.0560 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0953 1.0291 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5206 0.9943 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6792 -0.5211 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 2 64 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 31 2 0 0 0 0 6 34 1 0 0 0 0 6 72 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

4.2 InChl

InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

4.3 InChlKey

DBRXOUCRJQVYJQ-CKNDUULBSA-N

4.4 Canonical SMILES

CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO

4.5 lsomeric SMILES

CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9879 -2.73445 0 0
M  V30 2 C 6.26032 -2.07937 0 0
M  V30 3 C 5.32921 -2.38192 0 0
M  V30 4 C 4.60164 -1.72683 0 0
M  V30 5 O 3.67053 -2.02939 0 0
M  V30 6 O 4.80518 -0.76919 0 0
M  V30 7 C 5.73629 -0.466636 0 0
M  V30 8 C 6.46386 -1.12172 0 0
M  V30 9 C 5.93982 0.491006 0 0
M  V30 10 C 6.87093 0.79356 0 0
M  V30 11 C 5.09195 0.980507 0 0
M  V30 12 C 5.09135 1.95954 0 0
M  V30 13 C 4.24313 2.44924 0 0
M  V30 14 C 3.39498 0.980151 0 0
M  V30 15 C 4.24321 0.490447 0 0
M  V30 16 C 4.24321 -0.489614 0 0
M  V30 17 C 3.39446 -0.979674 0 0
M  V30 18 C 2.54624 -0.489971 0 0
M  V30 19 C 2.54624 0.49009 0 0
M  V30 20 C 1.6975 0.980091 0 0
M  V30 21 C 0.848758 0.490031 0 0
M  V30 22 C 0.848758 -0.490031 0 0
M  V30 23 C 1.6975 -0.980031 0 0
M  V30 24 C 1.6978 -1.95958 0 0
M  V30 25 O 2.56383 -2.45956 0 0
M  V30 26 C 0.849352 -2.44912 0 0
M  V30 27 C 0.00061119 -1.95912 0 0
M  V30 28 C 0.00031422 -0.979576 0 0
M  V30 29 O -0.86572 -0.479592 0 0
M  V30 30 C 2.56353 -1.48002 0 0
M  V30 31 O -0 -0 0 0
M  V30 32 C 5.10924 -0.00953778 0 0
M  V30 33 C 5.12568 -3.33956 0 0
M  V30 34 O 5.85325 -3.99465 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 33
M  V30 6 2 4 5
M  V30 7 1 4 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 11 1 9 10
M  V30 12 1 9 11
M  V30 13 1 11 15
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 14 19
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 32
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 23
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 21 31
M  V30 28 1 21 22
M  V30 29 1 22 28
M  V30 30 1 22 23
M  V30 31 1 22 31
M  V30 32 1 23 24
M  V30 33 1 23 30
M  V30 34 2 24 25
M  V30 35 1 24 26
M  V30 36 2 26 27
M  V30 37 1 27 28
M  V30 38 1 28 29
M  V30 39 1 33 34
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
催眠睡茄	Somniferous Withania	Withania somnifera
南鹤虱	Fructus Carotae	-
山豆根	Vietmese Sophora Root	Radix Sophorae Tonkinensis
水茄	Water Nightshade	Solanum torvum
洋金花	Datura Flower	Flos Daturae

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7. 相关靶点

基因靶点	靶点位置	参考文献
ACP5	19p13.2	23969857
AK4	1p31.3	30696468
AKT1	14q32.33	25444914
AKT1	14q32.33	26913603
AKT1	14q32.33	28919038
ATF3	1q32.3	31642559
ATF4	22q13.1	31642559
BAX	19q13.33	27250656
BCL2	18q21.33	27250656
BCL2L11	2q13	31642559

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8. 相关疾病

疾病名称	疾病类型	参考文献
Amyotrophic Lateral Sclerosis	disease	25404049
Amyotrophic Lateral Sclerosis	disease	22084410
Diabetes	disease	23969857
Glioblastoma	disease	31642559
Gliosis	phenotype	27685630
Glucose tolerance test	phenotype	23318585
Inflammation	phenotype	27250656
Inflammation	phenotype	23318585
Kidney Diseases	group	27250656
Liver neoplasms	group	30696468

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