CAS号:32911-62-9-醉茄内酯A - withanolide A-科华智慧

1. 主信息

英文名:	withanolide A
中文名:	醉茄内酯A
CAS编号:	32911-62-9
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(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C
来源：	-
结构类型：	其他甾体化合物
其它名称或标识：	(20R,22R)-O-(3)-alpha-L-rhamnopyranosyl(1-4)-beta-D-glucopyranosyl-1 alpha,12 beta-diacetoxy-20-hydroxywitha-5,24-dienolide 3-rhamnopyranosyl(1-4)-glucopyranosyl-12-diacetoxy-20-hydroxywitha-5,24-dienolide withanolide 1 Withanolide 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≥98%	1600	点击购买	-20°C	现货	-
科华智慧	20mg	HPLC≥98%	4000	点击购买	-20°C	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 3.5155 1.8784 -1.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 -0.5331 -1.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 2.3998 -0.7434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -3.0815 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -0.2806 -1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 -2.0995 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 1.3302 0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6229 1.8037 -0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0805 -0.2166 0.0742 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5995 1.1434 0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1156 2.1178 -0.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4230 1.4383 -0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5046 -0.7245 0.5308 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5746 -0.0641 -0.4183 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7263 1.8476 -0.4033 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8461 -0.9411 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 -0.3718 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 3.2893 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 3.3173 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 1.4356 1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 1.7143 0.1484 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0105 -0.4524 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -0.3894 2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -2.2546 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 0.2526 0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1525 -1.9270 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -2.7664 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 2.3659 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9658 0.0998 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 -1.3388 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 -1.5157 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 -2.1202 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 -1.7782 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1937 -3.5786 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 1.5149 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 1.5139 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -0.3984 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 3.1358 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 1.9975 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 1.4723 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 -0.8991 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -1.9990 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -0.6100 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 -0.9547 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 3.8453 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 3.7458 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 4.0299 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 3.7032 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 1.1667 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 2.4881 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 0.7853 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3265 0.0839 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7099 -0.1705 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 -0.8607 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 0.6849 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -0.7554 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 -0.1129 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 -0.3246 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -2.3280 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 -3.8310 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 3.2835 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 2.7208 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 1.6931 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8426 3.3533 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6926 0.7100 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 0.4032 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2087 -1.0540 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9126 -1.8391 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 -2.7462 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 -3.7124 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -4.0573 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 -4.1271 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 57 1 0 0 0 0 3 21 1 0 0 0 0 3 64 1 0 0 0 0 4 24 2 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 22 53 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 25 29 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 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 34 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

4.2 InChl

InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1

4.3 InChlKey

DXWHOKCXBGLTMQ-SFQAJKIESA-N

4.4 Canonical SMILES

CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C

4.5 lsomeric SMILES

CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C

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 -6.98755 1.755 0 0
M  V30 2 C -6.25999 1.0999 0 0
M  V30 3 C -5.32888 1.40244 0 0
M  V30 4 C -4.60131 0.747336 0 0
M  V30 5 O -3.6702 1.04987 0 0
M  V30 6 O -4.80487 -0.210302 0 0
M  V30 7 C -5.73598 -0.51284 0 0
M  V30 8 C -6.46354 0.142261 0 0
M  V30 9 C -5.93953 -1.47048 0 0
M  V30 10 C -6.89717 -1.26693 0 0
M  V30 11 C -5.09167 -1.95999 0 0
M  V30 12 C -5.09109 -2.93903 0 0
M  V30 13 C -4.24287 -3.42875 0 0
M  V30 14 C -3.3947 -1.95967 0 0
M  V30 15 C -4.24292 -1.46995 0 0
M  V30 16 C -4.2429 -0.489888 0 0
M  V30 17 C -3.39415 0.000157649 0 0
M  V30 18 C -2.54593 -0.489561 0 0
M  V30 19 C -2.54595 -1.46962 0 0
M  V30 20 C -1.69722 -1.95964 0 0
M  V30 21 C -0.848469 -1.46959 0 0
M  V30 22 O -0.848452 -2.44965 0 0
M  V30 23 C -0.848452 -0.489531 0 0
M  V30 24 C -1.69718 0.000484506 0 0
M  V30 25 C -1.69746 0.980031 0 0
M  V30 26 O -2.56349 1.48003 0 0
M  V30 27 C -0.849012 1.46956 0 0
M  V30 28 C -0.000279729 0.979547 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 C -2.56321 0.500485 0 0
M  V30 31 O 0.0175733 -0.989531 0 0
M  V30 32 C -5.10894 -0.969949 0 0
M  V30 33 O -6.59463 -2.19804 0 0
M  V30 34 C -5.12532 2.36007 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 34
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 9 33
M  V30 14 1 11 15
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 19
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 15 32
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 18 24
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 22
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 21 23
M  V30 31 1 23 29
M  V30 32 1 23 24
M  V30 33 1 23 31
M  V30 34 1 24 25
M  V30 35 1 24 30
M  V30 36 2 25 26
M  V30 37 1 25 27
M  V30 38 2 27 28
M  V30 39 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
催眠睡茄	Somniferous Withania	Withania somnifera
枸杞叶	Chinese Wolfberry Leaf	Lycium chinense

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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