CAS号:477-43-0-去氢木香内酯 - Dehydrocostus lactone, (-)--科华智慧

1. 主信息

英文名:	Dehydrocostus lactone, (-)-
中文名:	去氢木香内酯
CAS编号:	477-43-0
化学分子式：	C₁₅H₁₈O₂
化学分子量：	230.30 g/mol
SMILES：	C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
来源：	云木香小叶棘豆香附子川木香
结构类型：	倍半萜类
其它名称或标识：	dehydrocostus lactone dehydrocostuslactone

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%	120	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1344	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 35 37 0 1 0 0 0 0 0999 V2000 1.4531 1.4432 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 1.6568 0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 0.7200 0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7569 -0.4530 0.8425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5158 0.3608 -0.1806 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2234 -0.8818 0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1059 0.2540 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 1.7048 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 1.4172 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 -2.1719 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -1.5858 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -2.6211 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 -0.4957 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 0.9761 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 2.6860 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -1.7550 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -1.2545 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 1.2020 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 -0.8944 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 0.2836 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -0.9619 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1381 0.6515 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9719 -0.4072 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 2.2791 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 1.1373 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -2.9926 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -2.0594 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -2.9217 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -3.5381 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 2.8894 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 3.3184 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4195 -1.0622 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 -2.6058 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -2.3366 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -0.8198 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

4.2 InChl

InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1

4.3 InChlKey

NETSQGRTUNRXEO-XUXIUFHCSA-N

4.4 Canonical SMILES

C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C

4.5 lsomeric SMILES

C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.11269 0.945507 0 0
M  V30 2 C 3.19914 0.538771 0 0
M  V30 3 C 2.43631 1.18537 0 0
M  V30 4 C 1.45516 0.992114 0 0
M  V30 5 C 0.994522 0.104528 0 0
M  V30 6 C 1.40126 -0.809017 0 0
M  V30 7 C 2.36909 -1.0606 0 0
M  V30 8 C 3.16923 -0.460782 0 0
M  V30 9 C 3.98695 -1.0364 0 0
M  V30 10 C 3.69219 -1.99197 0 0
M  V30 11 C 2.6923 -2.00693 0 0
M  V30 12 C 2.11669 -2.82465 0 0
M  V30 13 O 0.658114 -1.47815 0 0
M  V30 14 C -0.207912 -0.978148 0 0
M  V30 15 O -1.12146 -1.38488 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 C -0.669131 0.743145 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 16
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 13
M  V30 10 1 7 11
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 2 16 17
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
川木香	Common Vladimiria	Vladimiria souliei [Syn. Jurinea souliei]
苦参	root of Lightyellow sophora	Radix Sophorae flavescentis
连钱草	Glechomae Herba	-
木香	Common Aucklandia Root	Radix Aucklandiae
牛蒡子	achene of Great Burdock	Fructus Arctii lappae
三棱	Common Burreed Tuber	Rhizoma Sparganii
石榴皮	Pomegrate Rind	Pericarpium Grati
天山雪莲	Saussureae Involucratae Herba	-
延胡索	Corydalis tuber	Rhizoma Corydalis
月桂叶	Grecian Laurel Leaf	Laurus nobilis

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7. 相关靶点

基因靶点	靶点位置	参考文献
ITGB3	17q21.32	31145860
NFATC1	18q23	31145860
PRKCB	16p12.2-p12.1	31145860

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8. 相关疾病

疾病名称	疾病类型	参考文献
Bone Resorption	phenotype	31145860

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