CAS号:54999-07-4-麦角内酯 - Ergolide-科华智慧

1. 主信息

英文名:	Ergolide
中文名:	麦角内酯
CAS编号:	54999-07-4
化学分子式：	C₁₇H₂₂O₅
化学分子量：	306.4 g/mol
SMILES：	CC1CC2C(C(C3(C1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2
来源：	-
结构类型：	-
其它名称或标识：	ergolide

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%	640	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2240	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 44 46 0 1 0 0 0 0 0999 V2000 0.4035 -1.9720 0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 1.2664 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 -1.7122 -1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 -0.1682 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 -0.6780 2.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 0.0799 -0.9300 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4240 1.0979 0.2268 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0224 -0.8730 -0.6680 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6055 2.4124 0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2453 -0.2613 0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9453 1.3313 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 1.1558 -0.3494 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8938 2.2252 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -0.6845 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 -0.0411 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 0.7185 -2.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 3.4736 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -0.9527 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 0.0448 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 -2.2242 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.6288 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -2.6099 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 0.7636 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 -1.3237 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 2.8466 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 -0.2779 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 1.7586 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 2.0145 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 1.3483 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 2.0242 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 3.1841 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 -0.6056 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 0.0274 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 1.3356 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -0.0551 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 1.3468 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 3.0929 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 3.7952 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 4.3694 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -2.9613 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -2.5686 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -2.9002 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -3.4936 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 -2.1456 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 14 2 0 0 0 0 4 19 2 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 14 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 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 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate

4.2 InChl

InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1

4.3 InChlKey

JCDZXDWMCKMXFF-MMLVVLEOSA-N

4.4 Canonical SMILES

CC1CC2C(C(C3(C1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2

4.5 lsomeric SMILES

C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C)C(=C)C(=O)O2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.93121 -1.52943 0 0
M  V30 2 C 2.51469 -0.664504 0 0
M  V30 3 C 1.55469 -0.664504 0 0
M  V30 4 C 0.956135 0.0860537 0 0
M  V30 5 C 1.16976 1.02198 0 0
M  V30 6 C 2.03469 1.43851 0 0
M  V30 7 C 2.89962 1.02198 0 0
M  V30 8 C 3.11324 0.0860537 0 0
M  V30 9 C 4.06937 -2.47802e-15 0 0
M  V30 10 C 4.44668 0.882747 0 0
M  V30 11 C 3.72373 1.51437 0 0
M  V30 12 O 3.80978 2.4705 0 0
M  V30 13 C 1.95114 1.17029 0 0
M  V30 14 O 2.03469 3.35851 0 0
M  V30 15 C 2.86607 3.83851 0 0
M  V30 16 O 2.86607 4.79851 0 0
M  V30 17 C 3.69745 3.35851 0 0
M  V30 18 C 0.345645 1.51437 0 0
M  V30 19 C 0.259591 2.4705 0 0
M  V30 20 C -0.377304 0.882747 0 0
M  V30 21 O -1.31323 1.09637 0 0
M  V30 22 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 22
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 18
M  V30 9 1 6 7
M  V30 10 1 6 14
M  V30 11 1 7 11
M  V30 12 1 7 8
M  V30 13 1 7 13
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 2 11 12
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 2 18 19
M  V30 22 1 18 20
M  V30 23 2 20 21
M  V30 24 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
麦角	Ergot	Claviceps purpurea
水朝阳	Aquatic-sunflower Inula	Inula helianthus- aquatica

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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