CAS号:83883-10-7-羟基-α-山椒素 - Hydroxy-alpha-sanshool-科华智慧

1. 主信息

英文名:	Hydroxy-alpha-sanshool
中文名:	羟基-α-山椒素
CAS编号:	83883-10-7
化学分子式：	C₁₆H₂₅NO₂
化学分子量：	263.37 g/mol
SMILES：	CC=CC=CC=CCCC=CC(=O)NCC(C)(C)O
来源：	花椒
结构类型：	酰胺类
其它名称或标识：	-

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	10mg	HPLC≥98%	1584	点击购买	-20℃，氮气保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 44 43 0 0 0 0 0 0 0999 V2000 4.5626 -0.4977 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 1.7744 -0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -0.3371 -1.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 -1.3693 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 -0.6708 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -2.6638 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 -1.6639 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 0.8756 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 2.2692 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 0.9820 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 2.5205 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 2.0875 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.3708 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 0.3521 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 0.2584 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 -0.7131 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 -0.8072 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5768 -1.8260 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7550 -1.9417 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 -1.3150 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 0.2554 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 -3.3706 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -3.1495 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0099 -2.4671 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 -0.7409 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6835 -2.3483 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -2.1072 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -1.0284 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.3268 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 3.1348 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 1.4069 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 0.1486 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 2.8063 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 3.4022 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.9205 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 1.3689 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 -0.4453 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 1.0485 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 -1.5302 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8353 -0.0061 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -2.6291 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6859 -2.8653 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8236 -1.1018 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6778 -1.9733 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 29 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 28 1 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 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2E,6Z,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide

4.2 InChl

InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+

4.3 InChlKey

LHFKHAVGGJJQFF-UEOYEZOQSA-N

4.4 Canonical SMILES

CC=CC=CC=CCCC=CC(=O)NCC(C)(C)O

4.5 lsomeric SMILES

C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 10.3923 -1 0 0
M  V30 2 C 10.3923 -4.82947e-15 0 0
M  V30 3 C 9.52628 0.5 0 0
M  V30 4 C 8.66025 -3.46945e-15 0 0
M  V30 5 C 7.79423 0.5 0 0
M  V30 6 C 6.9282 -2.83107e-15 0 0
M  V30 7 C 6.06218 0.5 0 0
M  V30 8 C 5.19615 -2.2482e-15 0 0
M  V30 9 C 4.33013 0.5 0 0
M  V30 10 C 3.4641 -1.66533e-15 0 0
M  V30 11 C 2.59808 0.5 0 0
M  V30 12 C 1.73205 -1.08247e-15 0 0
M  V30 13 O 0.866025 0.5 0 0
M  V30 14 N 1.73205 -1 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C -5.28815e-16 -1 0 0
M  V30 17 C -1 -1 0 0
M  V30 18 C -0.5 -1.86603 0 0
M  V30 19 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
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

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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