CAS号:205687-01-0-辣椒素酯 - Capsiate-科华智慧

1. 主信息

英文名:	Capsiate
中文名:	辣椒素酯
CAS编号:	205687-01-0
化学分子式：	C₁₈H₂₆O₄
化学分子量：	306.4 g/mol
SMILES：	CC(C)C=CCCCCC(=O)OCC1=CC(=C(C=C1)O)OC
来源：	-
结构类型：	-
其它名称或标识：	capsiate dihydrocapsiate nonanoic acid, 8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl ester

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≥90%	2080	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 48 0 0 0 0 0 0 0999 V2000 -3.1459 0.8745 0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 1.6233 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -2.1077 1.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -3.6381 -0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 2.4995 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 3.5072 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 2.9238 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 3.1050 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 0.3436 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 1.9258 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 1.3493 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 1.7995 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.9891 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 0.8720 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 -0.4144 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 -1.2688 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 -1.2954 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -2.0367 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -2.0900 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -2.8312 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -2.8579 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -1.2943 2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 1.5204 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 2.3687 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 3.6021 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 4.4945 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 3.0948 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 3.8823 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 3.8712 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 3.0387 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 0.1677 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 1.6776 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 1.6047 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 -1.3827 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.7350 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -0.8869 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 1.8171 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 0.1563 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 1.0473 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -0.8660 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 -0.3340 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 -0.6876 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -2.0256 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -3.4245 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -4.0946 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -1.4267 3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -1.6215 3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 -0.2307 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(4-hydroxy-3-methoxyphenyl)methyl (E)-8-methylnon-6-enoate

4.2 InChl

InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3/b8-6+

4.3 InChlKey

ZICNYIDDNJYKCP-SOFGYWHQSA-N

4.4 Canonical SMILES

CC(C)C=CCCCCC(=O)OCC1=CC(=C(C=C1)O)OC

4.5 lsomeric SMILES

CC(C)/C=C/CCCCC(=O)OCC1=CC(=C(C=C1)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 -7.5 0 0
M  V30 2 C -5.19615 -8 0 0
M  V30 3 C -5.19615 -9 0 0
M  V30 4 C -4.33013 -7.5 0 0
M  V30 5 C -4.33013 -6.5 0 0
M  V30 6 C -3.4641 -6 0 0
M  V30 7 C -3.4641 -5 0 0
M  V30 8 C -2.59808 -4.5 0 0
M  V30 9 C -2.59808 -3.5 0 0
M  V30 10 C -1.73205 -3 0 0
M  V30 11 O -0.866025 -3.5 0 0
M  V30 12 O -1.73205 -2 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -0.866025 -0.5 0 0
M  V30 15 C -1.73205 -0 0 0
M  V30 16 C -1.73205 1 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C 1.27676e-15 1 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -0.866025 2.5 0 0
M  V30 21 O -2.59808 1.5 0 0
M  V30 22 C -2.59808 2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 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 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 19
M  V30 15 2 14 15
M  V30 16 1 15 16
M  V30 17 2 16 17
M  V30 18 1 16 21
M  V30 19 1 17 18
M  V30 20 1 17 20
M  V30 21 2 18 19
M  V30 22 1 21 22
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
辣椒	Hot pepper	fructus Capsici

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