CAS号:63968-64-9-青蒿素 - Artemisinin-科华智慧

1. 主信息

英文名:	Artemisinin
中文名:	青蒿素
CAS编号:	63968-64-9
化学分子式：	C₁₅H₂₂O₅
化学分子量：	282.33 g/mol
SMILES：	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C
来源：	牛尾蒿青蒿
结构类型：	倍半萜类
其它名称或标识：	(3R,5AS,6R,8AS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one arteannuin artemisinin artemisinine artemisininum

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	UV≥99%	80	点击购买	2-8℃	现货	-
科华智慧	500mg	UV≥99%	560	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	80	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	312	点击购买	2-8℃	现货	-
科华智慧	100g	≥98%	920	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 42 45 0 1 0 0 0 0 0999 V2000 -0.4252 -0.6113 -1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -1.2966 1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 -1.5145 0.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 -1.9136 -1.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -1.7230 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 0.2179 -0.3851 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1855 1.3234 -0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3016 0.8085 -0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8010 2.5229 0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0232 -0.5876 0.9278 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6603 1.9621 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 0.7824 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 3.0536 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -0.3230 -0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8713 -1.6894 -0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9166 -0.6370 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 3.6752 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -1.2026 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 0.1884 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 -3.0359 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 1.7028 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 1.2244 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 2.1866 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.0728 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 2.4140 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 1.6037 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 1.4602 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 0.8092 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 3.8461 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 3.5112 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 -0.9953 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 -0.8890 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -0.6443 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 4.0140 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 3.3801 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 4.5304 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -0.6475 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 0.8615 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 0.7153 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 -2.9755 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 -3.4025 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -3.7891 0.4880 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 18 1 0 0 0 0 4 15 1 0 0 0 0 5 18 2 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 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 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,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

4.2 InChl

InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1

4.3 InChlKey

BLUAFEHZUWYNDE-NNWCWBAJSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.04207 -2.59868 0 0
M  V30 2 C 1.76697 -1.55898 0 0
M  V30 3 C 2.19529 -1.1927 0 0
M  V30 4 C 2.17598 -0.62946 0 0
M  V30 5 C 1.72358 -0.293382 0 0
M  V30 6 C 2.40854 -0.760383 0 0
M  V30 7 C 2.47049 -1.58708 0 0
M  V30 8 O 3.47163 -1.98 0 0
M  V30 9 O 1.86278 -2.15095 0 0
M  V30 10 C 0.931391 -1.61322 0 0
M  V30 11 C 0.931391 -0.537739 0 0
M  V30 12 C 1.21355 -1.45248 0 0
M  V30 13 C 0.674303 -2.2434 0 0
M  V30 14 C -0.280285 -2.31494 0 0
M  V30 15 C -0.931391 -1.61322 0 0
M  V30 16 O 5.9701e-16 -2.15095 0 0
M  V30 17 O -0.931391 -0.537739 0 0
M  V30 18 O 0 -0 0 0
M  V30 19 C -1.97022 -1.33486 0 0
M  V30 20 C 3.33993 -0.222645 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 11
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 20
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 1 10 16
M  V30 14 1 10 11
M  V30 15 1 11 18
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 15 19
M  V30 23 1 17 18
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
菊苣	Chicory Herb	Herba Cichorii

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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