CAS号:75887-54-6-蒿乙醚 - Artemotil-科华智慧

1. 主信息

英文名:	Artemotil
中文名:	蒿乙醚
CAS编号:	75887-54-6
化学分子式：	C₁₇H₂₈O₅
化学分子量：	312.4 g/mol
SMILES：	CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C
来源：	-
结构类型：	-
其它名称或标识：	arteether arteether, (3R-(3alpha,5abeta,6beta,8abeta,9alpha,10alpha,12beta,12aR))-isomer arteether, (3R-(3alpha,5abeta,6beta,8abeta,9alpha,10beta,12beta,12aR))-isomer artemotil artether

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%	256	点击购买	2-8℃	现货	-
科华智慧	250mg	≥98%	240	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	640	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 50 53 0 1 0 0 0 0 0999 V2000 -1.2335 0.4334 1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 1.4641 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 1.6208 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 1.8019 1.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 0.3826 -0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -0.2745 0.5491 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6179 -1.2938 0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6429 -0.9994 1.2272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9965 -2.4289 -0.8260 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0397 0.7074 -0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2158 -2.1235 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 0.0420 1.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8033 -0.6346 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -3.1161 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.7553 -0.1013 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2549 0.7296 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 1.0109 0.5515 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0239 -3.4877 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -0.5931 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 3.1603 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 1.2869 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 0.5563 -2.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -1.7632 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -1.4743 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.9940 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 0.1681 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -2.6737 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 -1.7254 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 0.6490 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -1.3089 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -0.5245 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 -3.8911 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -3.6229 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 1.0885 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 0.6136 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 1.8199 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -3.9051 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 -3.0717 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -4.3129 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 0.1803 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -1.2761 3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 -1.1510 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 3.8939 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 3.2379 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 3.4526 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 1.6608 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 2.1355 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 1.2210 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 0.1650 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 -0.3022 -2.8978 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 23 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 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-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

4.2 InChl

InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1

4.3 InChlKey

NLYNIRQVMRLPIQ-XQLAAWPRSA-N

4.4 Canonical SMILES

CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C

4.5 lsomeric SMILES

CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.66048 3.58407 0 0
M  V30 2 C 3.54731 3.07206 0 0
M  V30 3 O 3.54731 2.04804 0 0
M  V30 4 C 2.66048 1.53603 0 0
M  V30 5 C 2.66048 0.51201 0 0
M  V30 6 C 1.77366 -9.09513e-16 0 0
M  V30 7 C 2.25526 0.468051 0 0
M  V30 8 C 2.18961 1.13641 0 0
M  V30 9 C 1.62612 1.50179 0 0
M  V30 10 C 0.989128 1.28906 0 0
M  V30 11 C 0.886828 0.51201 0 0
M  V30 12 C 0.886828 1.53603 0 0
M  V30 13 O 1.77366 2.04804 0 0
M  V30 14 O 1.36427e-15 2.04804 0 0
M  V30 15 C -0.886828 1.53603 0 0
M  V30 16 C -0.265036 2.01315 0 0
M  V30 17 C 0.51201 1.91085 0 0
M  V30 18 O -0.886828 0.51201 0 0
M  V30 19 O 0 0 0 0
M  V30 20 C -1.87596 1.271 0 0
M  V30 21 C 1.75529 2.51764 0 0
M  V30 22 C 3.54731 -2.0464e-15 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 13
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 22
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 9 21
M  V30 14 1 10 17
M  V30 15 1 10 11
M  V30 16 1 11 19
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 14
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 15 18
M  V30 23 1 15 20
M  V30 24 1 16 17
M  V30 25 1 18 19
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