CAS号:91095-48-6-8-表黄药子素E乙酸酯

1. 主信息

英文名:	CID 134715250
中文名:	8-表黄药子素E乙酸酯
CAS编号:	91095-48-6
化学分子式：	C₂₁H₂₄O₇
化学分子量：	388.4 g/mol
SMILES：	CC(=O)OC1CC2C(=O)OC(CC2(C3C1C4CC(C3)OC4=O)C)C5=COC=C5
来源：	黄药
结构类型：	二萜类
其它名称或标识：	8-epidiosbulbin E acetate

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%	1600	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 52 56 0 1 0 0 0 0 0999 V2000 -2.6475 -2.7785 0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 1.3059 0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 1.4597 -0.5195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -1.0128 1.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 3.1330 -1.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -1.0480 1.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 3.2246 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -0.9979 -0.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5160 -0.2317 -0.7865 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0610 -0.3976 -1.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3236 1.2762 -0.4508 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3122 -1.2416 -0.6788 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7418 -2.5383 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 1.0949 -0.6793 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9510 1.8734 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 -3.1848 -0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1427 -2.6311 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 -0.7486 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -0.4309 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -1.6256 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 0.3693 0.4251 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5619 2.0588 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.1554 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 2.4151 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -0.2453 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -0.6563 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 2.5082 2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 -0.7946 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -0.8312 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 -0.4567 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 1.4017 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 -0.7820 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -2.8119 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -2.9603 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 1.4755 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 2.9192 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 1.8975 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -4.2764 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 -3.1910 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -2.6380 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -1.5260 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 -1.2512 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -0.0561 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -1.4866 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 0.0825 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 0.8004 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 0.0487 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 -0.7964 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 1.6603 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 3.4326 2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 2.5317 2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 -1.0553 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] acetate

4.2 InChl

InChI=1S/C21H24O7/c1-10(22)26-16-7-15-20(24)28-17(11-3-4-25-9-11)8-21(15,2)14-6-12-5-13(18(14)16)19(23)27-12/h3-4,9,12-18H,5-8H2,1-2H3/t12-,13+,14+,15+,16-,17-,18+,21-/m0/s1

4.3 InChlKey

DYSOIAQEKRDXRB-GFTCARDDSA-N

4.4 Canonical SMILES

CC(=O)OC1CC2C(=O)OC(CC2(C3C1C4CC(C3)OC4=O)C)C5=COC=C5

4.5 lsomeric SMILES

CC(=O)O[C@H]1C[C@@H]2C(=O)O[C@@H](C[C@]2([C@H]3[C@H]1[C@H]4C[C@@H](C3)OC4=O)C)C5=COC=C5

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.94565 3.9323 0 0
M  V30 2 C -4.69819 3.49786 0 0
M  V30 3 O -5.4507 3.93236 0 0
M  V30 4 O -4.69823 2.62892 0 0
M  V30 5 C -3.94572 2.19442 0 0
M  V30 6 C -3.17009 2.64219 0 0
M  V30 7 C -2.39449 2.19435 0 0
M  V30 8 C -1.61886 2.64212 0 0
M  V30 9 O -1.61882 3.51106 0 0
M  V30 10 O -0.84326 2.19429 0 0
M  V30 11 C -0.843298 1.29868 0 0
M  V30 12 C -1.61893 0.850914 0 0
M  V30 13 C -2.39453 1.29875 0 0
M  V30 14 C -3.17016 0.850978 0 0
M  V30 15 C -3.94576 1.29881 0 0
M  V30 16 C -4.72136 0.851043 0 0
M  V30 17 C -4.72136 -0.0445612 0 0
M  V30 18 C -3.94576 -0.492396 0 0
M  V30 19 C -3.17016 -0.044626 0 0
M  V30 20 O -4.84137 -0.492396 0 0
M  V30 21 C -5.16919 0.0754458 0 0
M  V30 22 O -6.04674 0.0754733 0 0
M  V30 23 C -2.39457 0.429809 0 0
M  V30 24 C -0.0907927 0.864182 0 0
M  V30 25 C 0.703037 1.21758 0 0
M  V30 26 O 1.28444 0.571807 0 0
M  V30 27 C 0.849943 -0.180698 0 0
M  V30 28 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 15
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 13
M  V30 9 1 7 8
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 11 24
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 13 23
M  V30 18 1 14 19
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 16 21
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 18 20
M  V30 26 1 20 21
M  V30 27 2 21 22
M  V30 28 1 24 28
M  V30 29 2 24 25
M  V30 30 1 25 26
M  V30 31 1 26 27
M  V30 32 2 27 28
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