CAS号:33627-41-7-旋覆花内酯 - Inulicin-科华智慧

1. 主信息

英文名:	Inulicin
中文名:	旋覆花内酯
CAS编号:	33627-41-7
化学分子式：	C₁₇H₂₄O₅
化学分子量：	308.4 g/mol
SMILES：	CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C
来源：	旋覆花
结构类型：	倍半萜类
其它名称或标识：	inulicin

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%	1000	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 46 47 0 1 0 0 0 0 0999 V2000 1.3551 -1.8217 1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 0.9248 -2.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 -3.5826 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 0.0101 0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -0.5300 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -0.7253 -0.3614 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5160 -0.9931 1.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6064 0.3617 -0.8524 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2885 1.4681 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 0.2547 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 1.4235 1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 2.5811 -0.4297 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1189 -2.0692 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 2.0524 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -2.6254 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 3.3123 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 2.5226 2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 1.2907 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 -2.7289 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 0.7153 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -0.5686 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5162 -1.2726 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 -0.5184 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -1.5930 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.1041 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 0.5987 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -0.0141 2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 3.3169 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 2.9068 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 1.4223 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 2.8700 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 3.4346 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 4.3269 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 2.3355 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 3.5161 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 2.5655 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 1.2819 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 0.4640 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 1.9532 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 -2.2897 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -3.7149 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 1.5243 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 0.0275 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 -0.5542 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4534 -1.7326 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 -2.0587 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 37 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(4S)-4-[(3aS,4S,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate

4.2 InChl

InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1

4.3 InChlKey

QKUFZFLZBUSEHN-CZLJMHDISA-N

4.4 Canonical SMILES

CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C

4.5 lsomeric SMILES

CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCOC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.54913 -1.80902 0 0
M  V30 2 C 2.68311 -1.30902 0 0
M  V30 3 C 2.68311 -0.309017 0 0
M  V30 4 C 1.81708 0.190983 0 0
M  V30 5 C 0.951057 -0.309017 0 0
M  V30 6 C 0.951057 -1.30902 0 0
M  V30 7 C 1.81708 -1.80902 0 0
M  V30 8 O 1.33227e-15 -1.61803 0 0
M  V30 9 C -0.587785 -0.809017 0 0
M  V30 10 O -1.58779 -0.809017 0 0
M  V30 11 C 0 -0 0 0
M  V30 12 C -0.309017 0.951057 0 0
M  V30 13 O 1.81708 1.19098 0 0
M  V30 14 C 3.54913 0.190983 0 0
M  V30 15 C 4.41516 -0.309017 0 0
M  V30 16 C 3.54913 1.19098 0 0
M  V30 17 C 4.41516 1.69098 0 0
M  V30 18 C 5.28118 1.19098 0 0
M  V30 19 O 5.28118 0.190983 0 0
M  V30 20 C 6.14721 -0.309017 0 0
M  V30 21 O 6.14721 -1.30902 0 0
M  V30 22 C 7.01323 0.190983 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 14
M  V30 6 1 4 5
M  V30 7 1 4 13
M  V30 8 1 5 11
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 6 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 14 15
M  V30 17 1 14 16
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 19 20
M  V30 22 2 20 21
M  V30 23 1 20 22
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