CAS号:470-17-7-异土木香内酯 - Isoalantolactone-科华智慧

1. 主信息

英文名:	Isoalantolactone
中文名:	异土木香内酯
CAS编号:	470-17-7
化学分子式：	C₁₅H₂₀O₂
化学分子量：	232.32 g/mol
SMILES：	CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C
来源：	狗肝菜铁皮石斛酒饼簕土木香
结构类型：	倍半萜类
其它名称或标识：	isoalantolactone

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%	208	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1248	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 37 39 0 1 0 0 0 0 0999 V2000 2.0252 1.3148 0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 0.3646 1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 0.9314 -0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1590 -0.5733 -0.4646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0733 1.6798 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -0.4747 -0.9989 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2227 -1.2081 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 1.0372 -0.8506 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5462 1.5525 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -1.3032 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 0.7796 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 1.1312 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -0.7048 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -0.7447 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 0.3419 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -2.3764 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -1.7477 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -0.6213 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 2.7152 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 1.7310 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -0.7483 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -2.2542 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -1.2444 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 1.5064 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 1.5787 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 2.5952 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 1.2107 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 0.9004 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 2.1962 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 0.6318 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 0.7443 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 -0.8310 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 -1.2246 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -2.8258 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -2.8378 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -2.5180 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 -1.8266 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

4.2 InChl

InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1

4.3 InChlKey

CVUANYCQTOGILD-QVHKTLOISA-N

4.4 Canonical SMILES

CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C

4.5 lsomeric SMILES

C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=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 2.68311 -2.30902 0 0
M  V30 2 C 2.68311 -1.30902 0 0
M  V30 3 C 3.54913 -1.80902 0 0
M  V30 4 C 4.41516 -1.30902 0 0
M  V30 5 C 4.41516 -0.309017 0 0
M  V30 6 C 3.54913 0.190983 0 0
M  V30 7 C 3.54913 1.19098 0 0
M  V30 8 C 2.68311 -0.309017 0 0
M  V30 9 C 1.81708 0.190983 0 0
M  V30 10 C 0.951057 -0.309017 0 0
M  V30 11 C 0.951057 -1.30902 0 0
M  V30 12 C 1.81708 -1.80902 0 0
M  V30 13 O 1.77636e-15 -1.61803 0 0
M  V30 14 C -0.587785 -0.809017 0 0
M  V30 15 O -1.58779 -0.809017 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 C -0.309017 0.951057 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 1 2 12
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 16
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 13
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
长叶天名精	Longleaf Carpesium	Carpesium longifolium
大叶土木香	Largeleaf Inula	Inula grandis
黑老虎	Kadsurae Coccineae Radix Et Caulis	-
加拿大苍耳	Canadian Cocklebur	Xanthium canadense
金沸草	All - grass of Japanese Inula	Herba Inulae
连钱草	Glechomae Herba	-
木香	Common Aucklandia Root	Radix Aucklandiae
芡实	seed of Gordon Euryale	Semen Euryales
土木香	Elecampane Inula Equivalent plant: Inula racemosa	Inula helenium
威灵仙	Chinese Clematis Root	Radix Clematidis

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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