CAS号:88495-63-0-青蒿琥酯 - Artesunate-科华智慧

1. 主信息

英文名:	Artesunate
中文名:	青蒿琥酯
CAS编号:	88495-63-0
化学分子式：	C₁₉H₂₈O₈
化学分子量：	384.4 g/mol
SMILES：	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C
来源：	青蒿
结构类型：	倍半萜类
其它名称或标识：	artesunate Dihydroartemisinin, Succinyl Dihydroartemisinine 12 alpha succinate dihydroartemisinine-12-alpha-succinate Malacef

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	100mg	HPLC≥98%	80	点击购买	2-8℃	现货	-
科华智慧	5g	98%	64	点击购买	2-8℃	现货	-
科华智慧	25g	98%	216	点击购买	2-8℃	现货	-
科华智慧	100g	98%	736	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	50	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 55 58 0 1 0 0 0 0 0999 V2000 -2.0783 -0.5840 -1.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -1.8367 0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -0.3740 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -1.8635 -1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 0.9289 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -0.1372 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 -0.8852 0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 0.2705 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 0.1517 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6213 0.1036 0.0016 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6774 1.5972 -0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9681 1.1533 1.0907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1555 -0.4616 0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0470 2.6035 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 1.6177 -1.1332 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1030 -1.3038 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 2.5534 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -2.4793 -0.3115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4864 -2.4843 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 0.9573 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4636 1.1842 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 3.0177 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -3.9099 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 0.3470 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 0.4017 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3298 -0.2998 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 -0.2686 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 0.3558 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 1.9007 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 0.8998 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 0.0526 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 3.6233 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 2.4211 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 1.0140 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 -1.3622 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 -1.4467 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 3.2776 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 2.8716 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -3.3929 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -2.5076 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 1.5299 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 1.9877 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 1.3513 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 0.2486 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 2.9637 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 3.5098 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 3.6525 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -4.4648 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -3.9084 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -4.4482 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 1.4561 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.0696 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 -1.3466 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 0.1920 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 -0.8497 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 19 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 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid

4.2 InChl

InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1

4.3 InChlKey

FIHJKUPKCHIPAT-AHIGJZGOSA-N

4.4 Canonical SMILES

CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C

4.5 lsomeric SMILES

C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.00456 -2.55093 0 0
M  V30 2 C 1.73451 -1.53034 0 0
M  V30 3 C 2.15496 -1.17079 0 0
M  V30 4 C 2.136 -0.617896 0 0
M  V30 5 C 1.69191 -0.287992 0 0
M  V30 6 C 2.36429 -0.746413 0 0
M  V30 7 C 2.42511 -1.55792 0 0
M  V30 8 O 1.82856 -2.11144 0 0
M  V30 9 C 0.914279 -1.58358 0 0
M  V30 10 C 0.914279 -0.527859 0 0
M  V30 11 C 1.19125 -1.42579 0 0
M  V30 12 C 0.661915 -2.20219 0 0
M  V30 13 C -0.275136 -2.27241 0 0
M  V30 14 C -0.914279 -1.58358 0 0
M  V30 15 O 0 -2.11144 0 0
M  V30 16 O -0.914279 -0.527859 0 0
M  V30 17 O 0 -0 0 0
M  V30 18 C -1.93403 -1.31034 0 0
M  V30 19 O 3.40785 -1.94362 0 0
M  V30 20 C 4.23324 -1.28539 0 0
M  V30 21 O 4.07589 -0.241463 0 0
M  V30 22 C 5.21598 -1.67109 0 0
M  V30 23 C 6.04138 -1.01286 0 0
M  V30 24 C 5.88403 0.0310692 0 0
M  V30 25 O 4.90129 0.416767 0 0
M  V30 26 O 6.70942 0.689299 0 0
M  V30 27 C 3.27857 -0.218554 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 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 27
M  V30 10 1 7 8
M  V30 11 1 7 19
M  V30 12 1 8 9
M  V30 13 1 9 15
M  V30 14 1 9 10
M  V30 15 1 10 17
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 14 18
M  V30 23 1 16 17
M  V30 24 1 19 20
M  V30 25 2 20 21
M  V30 26 1 20 22
M  V30 27 1 22 23
M  V30 28 1 23 24
M  V30 29 2 24 25
M  V30 30 1 24 26
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