CAS号:26146-28-1-乌药醇乙酸酯；钓樟烯乙酸酯

1. 主信息

英文名:	Linderene acetate
中文名:	乌药醇乙酸酯；钓樟烯乙酸酯
CAS编号:	26146-28-1
化学分子式：	C₁₇H₂₀O₃
化学分子量：	272.34 g/mol
SMILES：	CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)OC(=O)C
来源：	-
结构类型：	-
其它名称或标识：	lindenenyl acetate

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	5mg	HPLC≥98%	5500	点击购买	-	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 40 43 0 1 0 0 0 0 0999 V2000 0.8343 1.8768 -0.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -2.3222 0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 1.4690 1.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 -1.1042 0.7547 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2879 0.2916 0.4791 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3597 -1.1955 0.0888 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0257 -0.9124 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 0.3253 -0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2611 0.9814 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -1.9501 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 0.5424 -0.8142 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4805 -1.8868 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -1.5598 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -0.4689 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 1.9604 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 -0.5768 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -1.7137 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 0.3321 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 2.2225 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 3.6889 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 -1.4679 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 0.8482 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 -1.1758 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 -1.0999 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 0.6534 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -3.0341 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -1.6671 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 0.4087 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -1.2905 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 -2.0714 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -2.8572 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 2.3935 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 2.3487 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -2.2039 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 0.6397 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 1.2309 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -0.1486 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 3.9204 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 4.2624 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 3.9605 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 19 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 21 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 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 14 2 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate

4.2 InChl

InChI=1S/C17H20O3/c1-8-7-19-13-6-17(4)12-5-11(12)9(2)15(17)16(14(8)13)20-10(3)18/h7,11-12,15-16H,2,5-6H2,1,3-4H3/t11-,12-,15-,16+,17+/m1/s1

4.3 InChlKey

ICLTVELXFUIGLS-FBHBFLDISA-N

4.4 Canonical SMILES

CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)OC(=O)C

4.5 lsomeric SMILES

CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.03751 -2.64507 0 0
M  V30 2 C 1.74137 -1.73364 0 0
M  V30 3 C 2.30466 -0.958333 0 0
M  V30 4 O 1.74137 -0.183025 0 0
M  V30 5 C 0.829941 -0.479167 0 0
M  V30 6 C 0.829941 -1.4375 0 0
M  V30 7 C 5.31982e-16 -1.91667 0 0
M  V30 8 C -0.829941 -1.4375 0 0
M  V30 9 C -1.74137 -1.73364 0 0
M  V30 10 C -2.33365 -3.5565 0 0
M  V30 11 C -2.30466 -0.958333 0 0
M  V30 12 C -2.69445 -0.0828523 0 0
M  V30 13 C -1.74137 -0.183025 0 0
M  V30 14 C -0.829941 -0.479167 0 0
M  V30 15 C 0 -0 0 0
M  V30 16 C -0.440152 0.396314 0 0
M  V30 17 O 1.91513e-15 -2.875 0 0
M  V30 18 C -0.829941 -3.35417 0 0
M  V30 19 O -1.65988 -2.875 0 0
M  V30 20 C -0.829941 -4.3125 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 15
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 7 17
M  V30 11 1 8 14
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 13
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 16
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 20
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
鼎湖钓樟	Chun’s Spicebush	Lindera chunii
三白草	Chinese Lizardtail Rhizome or Herb	Rhizoma seu Herba Saururi
乌药	Combined Spicebush Root	Radix Linderae

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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