CAS号:73030-71-4-白术内酯III - Atractylenolide III-科华智慧

1. 主信息

英文名:	Atractylenolide III
中文名:	白术内酯III
CAS编号:	73030-71-4
化学分子式：	C₁₅H₂₀O₃
化学分子量：	248.32 g/mol
SMILES：	CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)O)C
来源：	白术
结构类型：	倍半萜类
其它名称或标识：	8 beta-hydroasterolide atractylenolide III codonolactone

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%	300	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 38 40 0 1 0 0 0 0 0999 V2000 -2.5514 1.2534 0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 1.3285 -1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 0.0276 0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 0.9798 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2262 -0.5882 0.1194 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1378 1.5744 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 1.5633 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 0.9396 -0.4456 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0672 -1.2125 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -0.5375 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -1.1824 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 0.5451 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 1.4323 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 -0.4578 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 -1.0501 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 0.0969 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -2.2693 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -2.4430 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -0.8245 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 2.6584 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 1.4479 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 2.0002 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 2.3976 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -2.2851 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 -1.1159 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.0044 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 1.0760 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 1.2099 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 0.9481 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 2.5153 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 -1.1799 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 0.0708 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 0.6031 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -2.8306 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 -2.6281 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 -2.5494 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 -3.1629 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -2.7171 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

4.2 InChl

InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1

4.3 InChlKey

FBMORZZOJSDNRQ-GLQYFDAESA-N

4.4 Canonical SMILES

CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)O)C

4.5 lsomeric SMILES

CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.278768 -1.76007 0 0
M  V30 2 C -0.587785 -0.809017 0 0
M  V30 3 C -1.53884 -0.5 0 0
M  V30 4 C -2.40487 -1 0 0
M  V30 5 C -3.27089 -0.5 0 0
M  V30 6 C -4.13692 -1 0 0
M  V30 7 C -4.13692 -2 0 0
M  V30 8 C -5.00294 -0.5 0 0
M  V30 9 C -5.00294 0.5 0 0
M  V30 10 C -4.13692 1 0 0
M  V30 11 C -3.27089 0.5 0 0
M  V30 12 C -2.40487 1 0 0
M  V30 13 C -1.53884 0.5 0 0
M  V30 14 O -0.587785 0.809017 0 0
M  V30 15 C -0 -0 0 0
M  V30 16 O 1 -5.55112e-17 0 0
M  V30 17 O -1.94558 1.41355 0 0
M  V30 18 C -3.27089 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 2 2 3
M  V30 4 1 3 13
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 18
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 2 15 16
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
白毛夏枯草	all - grass of Decumbent Bugle	Herha Ajugae Ciliatae
白屈菜	Chelidonii Herba	-
白药子	Radix Stephaniae Cepharanthae.	-
白术	rhizome of Largehead Atractylodes	Rhizoma Atractylodis macrocephalae
苍术	Rhizome of Swordlike Atractylodes	Rhizoma Atractylodis
川党参	Szechwan Tangshen	Codonopsis tangshen
川乌	root of Common Monkshood	Radix Aconiti
大红罂粟	Bracteate Poppy	Papaver bracteatum
党参	root Pilose Asiabell	Radix Codonopsis pilosulae
球花党参	Subglobose Asiabell	Codonopsis subglobosa

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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