CAS号:71963-77-4-蒿甲醚 - Artemether-科华智慧

1. 主信息

英文名:	Artemether
中文名:	蒿甲醚
CAS编号:	71963-77-4
化学分子式：	C₁₆H₂₆O₅
化学分子量：	298.37 g/mol
SMILES：	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C
来源：	-
结构类型：	-
其它名称或标识：	alpha Artemether alpha-Artemether artemether artemether, (3R-(3alpha,5abeta,6alpha,8abeta,9alpha,10beta,12beta,12aR))-isomer artemether, (3R-(3alpha,5abeta,6beta,8aalpha,9alpha,10beta,12beta,12aR))-isomer

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%	50	点击购买	2-8℃	现货	-
科华智慧	250mg	HPLC≥98%	280	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 47 50 0 1 0 0 0 0 0999 V2000 -0.8080 0.4536 1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 1.3235 -1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.7326 -0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 1.7616 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 0.6554 -1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 -0.2529 0.4973 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2816 -1.3948 0.2180 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1087 -0.8231 0.9869 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7038 -2.5183 -0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0313 0.7041 -0.7019 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6342 -1.9415 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 0.3363 1.2013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6361 -0.8929 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -3.0513 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 1.5831 0.0408 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1257 0.4541 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 1.2661 -0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6759 -3.6899 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -0.1433 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 2.9143 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 1.5233 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 -1.8473 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -1.2733 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -2.1039 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 0.1588 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -2.3846 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 -1.5574 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 0.9423 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -1.6402 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 -0.8251 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -3.8182 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -3.5370 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 0.6982 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 0.3538 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 2.1512 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 -4.0991 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 -3.3861 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -4.4980 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 -0.6862 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 0.7105 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -0.7999 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 3.7219 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 2.8922 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 3.1792 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 1.0411 -2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 2.4750 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 1.6966 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

4.2 InChl

InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1

4.3 InChlKey

SXYIRMFQILZOAM-HVNFFKDJSA-N

4.4 Canonical SMILES

CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)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)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.03516 2.58988 0 0
M  V30 2 C -1.76099 1.55371 0 0
M  V30 3 C -2.18786 1.18867 0 0
M  V30 4 C -2.16862 0.62733 0 0
M  V30 5 C -1.71774 0.292389 0 0
M  V30 6 C -2.40039 0.75781 0 0
M  V30 7 C -2.46213 1.58171 0 0
M  V30 8 O -1.85648 2.14368 0 0
M  V30 9 C -0.928239 1.60776 0 0
M  V30 10 C -0.928239 0.535919 0 0
M  V30 11 C -1.20944 1.44756 0 0
M  V30 12 C -0.672021 2.23581 0 0
M  V30 13 C 0.279337 2.30711 0 0
M  V30 14 C 0.928239 1.60776 0 0
M  V30 15 O 7.13988e-16 2.14368 0 0
M  V30 16 O 0.928239 0.535919 0 0
M  V30 17 O 0 0 0 0
M  V30 18 C 1.96356 1.33035 0 0
M  V30 19 O -3.45988 1.9733 0 0
M  V30 20 C -4.29788 1.30502 0 0
M  V30 21 C -3.32863 0.221891 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 21
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 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