CAS号:1343403-10-0-环氧木香内酯 - Epoxymicheliolide-科华智慧

1. 主信息

英文名:	Epoxymicheliolide
中文名:	环氧木香内酯
CAS编号:	1343403-10-0
化学分子式：	C₁₅H₂₀O₄
化学分子量：	264.32 g/mol
SMILES：	CC1(CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4)O
来源：	-
结构类型：	-
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	20mg	HPLC≥98%	1664	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 39 42 0 1 0 0 0 0 0999 V2000 -1.5953 1.0839 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -1.2361 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -2.9861 -0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -1.2833 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 0.2667 -0.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8404 1.7945 -0.0541 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6258 -0.5944 -0.4154 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0522 -0.5802 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -2.0345 -0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7192 -0.2102 0.2037 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6112 -1.9488 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 2.5804 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 1.0329 -0.4253 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6932 2.3437 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 2.5048 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -2.4790 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 0.7877 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 -0.6788 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 1.6366 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -0.5328 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 -0.1873 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -0.6584 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -0.1013 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 -2.7639 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -1.9984 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 3.6485 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 2.4135 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 0.9645 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 3.1739 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 2.4015 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.9789 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 2.6052 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0705 3.5074 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 -3.4447 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -1.7584 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 -2.6348 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -3.8496 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 2.7096 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 1.2858 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 37 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,3S,6S,10S,11S,12R)-12-hydroxy-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one

4.2 InChl

InChI=1S/C15H20O4/c1-8-9-4-5-14(3)15(19-14)7-6-13(2,17)11(15)10(9)18-12(8)16/h9-11,17H,1,4-7H2,2-3H3/t9-,10-,11-,13+,14-,15+/m0/s1

4.3 InChlKey

IFWNFKWDSMXFLK-NCWRXGJMSA-N

4.4 Canonical SMILES

CC1(CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4)O

4.5 lsomeric SMILES

C[C@]1(CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.15472 0.915006 0 0
M  V30 2 C -2.0491 0.467693 0 0
M  V30 3 C -3.04809 0.422828 0 0
M  V30 4 C -3.31413 -0.541135 0 0
M  V30 5 C -2.47955 -1.09203 0 0
M  V30 6 C -1.69772 -0.468542 0 0
M  V30 7 C -0.722795 -0.691063 0 0
M  V30 8 C -0.288911 -1.59203 0 0
M  V30 9 C -0.722795 -2.493 0 0
M  V30 10 C -1.69772 -2.71552 0 0
M  V30 11 C -2.47955 -2.09203 0 0
M  V30 12 O -3.34558 -1.59203 0 0
M  V30 13 C -2.38394 -3.08745 0 0
M  V30 14 C 0.702039 -1.4578 0 0
M  V30 15 C 1.3931 -2.18059 0 0
M  V30 16 C 0.880596 -0.473869 0 0
M  V30 17 O 1.78156 -0.0399849 0 0
M  V30 18 O 0 -0 0 0
M  V30 19 O -1.98929 1.4659 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 1 2 3
M  V30 4 1 2 19
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 1 5 12
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 7 18
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 14
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 11 13
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 2 16 17
M  V30 22 1 16 18
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