CAS号:97465-69-5-羟基-β-山椒素 - Hydroxy-beta-Sanshool-科华智慧

1. 主信息

英文名:	Hydroxy-beta-Sanshool
中文名:	羟基-β-山椒素
CAS编号:	97465-69-5
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	5mg	HPLC≥98%	1120	点击购买	-20℃，避光保存	现货	-
科华智慧	10mg	HPLC≥98%	2160	点击购买	-20℃，避光保存	现货	-

回顶

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 -4.8275 0.5759 -1.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -0.0819 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 0.4431 0.7539 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 1.4438 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 1.6651 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 0.7936 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 2.7770 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 -0.3314 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 -3.6411 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -1.5353 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -3.6487 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 -2.4060 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 -2.4589 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 -1.5712 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -0.4321 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 0.5083 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 1.6479 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 2.5351 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 3.7169 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 2.3380 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 2.1235 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 1.3967 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5568 0.6610 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 -0.2086 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 3.2365 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 3.4844 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 2.6283 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 0.1583 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 0.9860 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -3.7512 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 -4.5172 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -1.6877 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -3.7052 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -4.5584 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -2.2485 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -2.3440 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -1.6891 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -0.3421 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 0.4183 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 1.7683 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 2.4164 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4908 3.6628 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 3.7748 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 4.6389 -0.2556 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

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2E,6E,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-UMYNZBAMSA-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

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型