CAS号:546-43-0-土木香内酯 - Alantolactone-科华智慧

1. 主信息

英文名:	Alantolactone
中文名:	土木香内酯
CAS编号:	546-43-0
化学分子式：	C₁₅H₂₀O₂
化学分子量：	232.32 g/mol
SMILES：	CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C
来源：	狗肝菜旋覆花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：	alantolactone helenin

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%	100	点击购买	-20℃,避光	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 -1.9540 1.3043 -0.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 0.1497 -1.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 0.9304 -0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9795 -0.5667 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 1.7439 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 1.4394 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 1.1682 0.8540 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1507 -1.4872 -0.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3667 -0.3105 1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6731 0.5597 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -0.8758 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -1.0860 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 1.2148 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -0.7253 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -1.9406 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 0.2545 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 -1.7727 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 2.7809 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.7847 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 1.4928 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 2.4637 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 1.7499 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -2.4062 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -0.4298 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 0.9529 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 0.5940 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 -1.4922 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.8895 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 -2.1555 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 2.2849 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 0.9228 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 0.6798 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -1.1372 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 -2.7412 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 -2.3357 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 -2.4668 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 -1.9647 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 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 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 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 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 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,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[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/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1

4.3 InChlKey

PXOYOCNNSUAQNS-AGNJHWRGSA-N

4.4 Canonical SMILES

CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C

4.5 lsomeric SMILES

C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)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 -3.54913 -1.19098 0 0
M  V30 2 C -3.54913 -0.190983 0 0
M  V30 3 C -4.41516 0.309017 0 0
M  V30 4 C -4.41516 1.30902 0 0
M  V30 5 C -3.54913 1.80902 0 0
M  V30 6 C -2.68311 1.30902 0 0
M  V30 7 C -2.68311 0.309017 0 0
M  V30 8 C -1.81708 -0.190983 0 0
M  V30 9 C -0.951057 0.309017 0 0
M  V30 10 C -0.951057 1.30902 0 0
M  V30 11 C -1.81708 1.80902 0 0
M  V30 12 O -7.77156e-16 1.61803 0 0
M  V30 13 C 0.587785 0.809017 0 0
M  V30 14 O 1.58779 0.809017 0 0
M  V30 15 C 0 0 0 0
M  V30 16 C 0.309017 -0.951057 0 0
M  V30 17 C -2.68311 2.30902 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 1 6 7
M  V30 9 1 6 17
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 15
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 10 12
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 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
大叶土木香	Largeleaf Inula	Inula grandis
棣棠花	Japanese Kerria Flower	Kerria japonica
孔雀草	French Marigold	Tagetes patula
连钱草	Glechomae Herba	-
美丽旋复花	Beautiful Inula	Inula magnifica
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
总状土木香	Racemose Inula	Inula racemosa

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7. 相关靶点

基因靶点	靶点位置	参考文献
CYCS	7p15.3	28701209
IKBKB	8p11.21	28701209
NFKB1	4q24	27658462
NFKB1	4q24	28701209
NFKB1	4q24	31323885
PTGS2	1q31.1	28701209
PTPRU	1p35.3	25434800
STAT3	17q21.2	25434800

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8. 相关疾病

疾病名称	疾病类型	参考文献
Glioblastoma Multiforme	disease	28701209
Infarction, Middle Cerebral Artery	disease	31323885

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