CAS号:877822-41-8-野马追内酯B - Eupalinolide A-科华智慧

1. 主信息

英文名:	Eupalinolide A
中文名:	野马追内酯B
CAS编号:	877822-41-8
化学分子式：	C₂₄H₃₀O₉
化学分子量：	462.5 g/mol
SMILES：	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2
来源：	林泽兰
结构类型：	倍半萜类
其它名称或标识：	eupalinolide B

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%	1200	点击购买	2-8℃	现货	-
科华智慧	150mg	HPLC≥98%	1360	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 63 64 0 1 0 0 0 0 0999 V2000 1.2885 -3.3902 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 -0.7669 0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 1.3046 -0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -5.4775 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 2.5924 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -0.4544 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 1.2546 0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 3.5447 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8010 1.3271 -1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 -2.3323 0.8934 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8778 -1.2437 1.3458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9333 -2.0872 -0.4051 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3161 -0.0441 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -3.6661 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 -1.3394 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 0.9464 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -0.2362 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -4.3208 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.6211 -0.0248 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9618 1.6634 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 1.0018 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 1.8029 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -4.2716 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 0.3222 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -0.4031 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 0.0664 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 1.5585 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -0.4939 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 3.4290 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.9914 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 2.2781 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 1.6238 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 4.1991 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -2.5278 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -1.7491 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -1.6036 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -0.4556 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 0.5217 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -1.6529 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -0.0477 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 2.4879 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.1342 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 0.3648 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 1.1931 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 2.4867 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -3.8170 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 -5.2466 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 0.3868 -2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -0.2958 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 1.3258 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -0.0325 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -0.3474 -2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 -1.5756 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 1.3412 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 1.6568 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 2.4750 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 3.2330 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 1.2841 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 2.7103 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 4.8817 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 4.7817 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 3.5087 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3350 1.7804 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 25 2 0 0 0 0 7 27 2 0 0 0 0 8 29 2 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 23 2 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C24H30O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,19-22,25H,3,7,9,11-12H2,1-2,4-5H3/b13-8+,14-10+,18-6-/t19-,20+,21+,22-/m0/s1

4.3 InChlKey

HPWMABTYJYZFLK-FHEQDPKSSA-N

4.4 Canonical SMILES

CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2

4.5 lsomeric SMILES

C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/C[C@@H]1OC(=O)C)/COC(=O)C)OC(=O)/C(=C/CO)/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 33 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.8116 -1.25181 0 0
M  V30 2 C -2.60369 -0.273659 0 0
M  V30 3 C -1.60917 -0.169131 0 0
M  V30 4 C -0.866025 0.5 0 0
M  V30 5 C -0.658114 1.47815 0 0
M  V30 6 C -1.06485 2.39169 0 0
M  V30 7 C -1.93088 2.89169 0 0
M  V30 8 C -2.9254 2.78716 0 0
M  V30 9 C -3.66854 2.11803 0 0
M  V30 10 C -3.87645 1.13989 0 0
M  V30 11 C -3.46972 0.226341 0 0
M  V30 12 O -4.21286 -0.44279 0 0
M  V30 13 C -5.16392 -0.133773 0 0
M  V30 14 O -5.37183 0.844375 0 0
M  V30 15 C -5.90706 -0.802903 0 0
M  V30 16 C -3.33213 3.70071 0 0
M  V30 17 O -4.32666 3.80524 0 0
M  V30 18 C -4.73339 4.71878 0 0
M  V30 19 O -5.72791 4.82331 0 0
M  V30 20 C -4.14561 5.5278 0 0
M  V30 21 O -0.321706 3.06082 0 0
M  V30 22 C -0.529617 4.03897 0 0
M  V30 23 O 0.213528 4.7081 0 0
M  V30 24 C -1.48067 4.34799 0 0
M  V30 25 C -1.68859 5.32614 0 0
M  V30 26 C -2.63964 5.63515 0 0
M  V30 27 O -2.84755 6.6133 0 0
M  V30 28 C -2.22382 3.67886 0 0
M  V30 29 C 0.336408 1.58268 0 0
M  V30 30 C 0.836408 2.4487 0 0
M  V30 31 C 0.743145 0.669131 0 0
M  V30 32 O 1.72129 0.461219 0 0
M  V30 33 O 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 33
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 29
M  V30 9 1 6 7
M  V30 10 1 6 21
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 16
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 13 15
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 20
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 22 24
M  V30 27 2 24 25
M  V30 28 1 24 28
M  V30 29 1 25 26
M  V30 30 1 26 27
M  V30 31 2 29 30
M  V30 32 1 29 31
M  V30 33 2 31 32
M  V30 34 1 31 33
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