CAS号:481-06-1-α-山道年（蛔蒿素）

1. 主信息

英文名:	Santonin
中文名:	α-山道年（蛔蒿素）
CAS编号:	481-06-1
化学分子式：	C₁₅H₁₈O₃
化学分子量：	246.30 g/mol
SMILES：	CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
来源：	荷花玉兰
结构类型：	倍半萜类
其它名称或标识：	Santonin

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	100mg	HPLC≥98%	108	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 36 38 0 1 0 0 0 0 0999 V2000 -1.5283 1.3238 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 1.8734 0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 2.0131 -0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 -0.7623 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8104 0.0905 0.6305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2652 -1.3340 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1050 -2.2125 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 0.0974 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 -2.2909 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -0.4319 -0.0494 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8429 1.0453 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -1.8673 1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -1.3830 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 1.1953 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9446 -0.6988 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 -0.3113 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 1.0449 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 2.6083 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.3902 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 -0.2790 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -2.8195 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -2.6315 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -3.3307 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -2.0553 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -0.9447 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 -2.8541 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.1958 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -1.9805 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -2.3622 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -0.1270 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -1.7613 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 -0.4052 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 -0.4091 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 3.3519 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 2.8153 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 2.7890 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 2 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

4.2 InChl

InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1

4.3 InChlKey

XJHDMGJURBVLLE-BOCCBSBMSA-N

4.4 Canonical SMILES

CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C

4.5 lsomeric SMILES

C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)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 -3.27089 0.5 0 0
M  V30 7 C -4.13692 1 0 0
M  V30 8 C -4.13692 2 0 0
M  V30 9 C -3.27089 2.5 0 0
M  V30 10 O -3.27089 3.5 0 0
M  V30 11 C -2.40487 2 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 -2.22045e-16 0 0
M  V30 17 C -1.53884 2.5 0 0
M  V30 18 C -4.13692 1.33227e-15 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 1 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 6
M  V30 8 1 6 12
M  V30 9 1 6 7
M  V30 10 1 6 18
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 2 11 12
M  V30 16 1 11 17
M  V30 17 1 12 13
M  V30 18 1 13 14
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
蛔蒿	Chinese Seriphidium	Seriphidium cinum [Syn. Artemisia cina]
山黧豆	-	-

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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