CAS号:71939-50-9-双氢青蒿素 - Dihydroartemisinin-科华智慧

1. 主信息

英文名:	Dihydroartemisinin
中文名:	双氢青蒿素
CAS编号:	71939-50-9
化学分子式：	C₁₅H₂₄O₅
化学分子量：	284.35 g/mol
SMILES：	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C
来源：	黄花蒿
结构类型：	倍半萜类
其它名称或标识：	(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-ol 3alpha-hydroxydeoxydihydroartemisinin 8alpha-hydroxydeoxyartemisinin 9alpha-hydroxydeoxyartemisinin Alaxin

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	98%	80	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	224	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	720	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 44 47 0 1 0 0 0 0 0999 V2000 -0.6267 0.5254 1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 0.9252 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 1.9447 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 1.6091 1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 1.3185 -1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -0.1499 0.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7346 -1.5371 0.3620 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4858 -0.3014 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0279 -2.5795 -0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1676 0.6833 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1955 -1.3534 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 1.0904 0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2192 -1.4573 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -2.6964 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 1.1025 0.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9894 -0.2207 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 1.8625 -0.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6183 -3.9697 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 1.0267 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 2.1772 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -1.9150 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -0.6577 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.2472 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 0.1404 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -1.5046 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -1.0594 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 1.6695 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -2.3436 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -1.5077 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -3.4087 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -3.0943 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 -0.2792 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -0.2671 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 2.8910 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -4.3280 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -3.9657 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -4.6969 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.5427 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 2.0366 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 0.4785 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 3.1240 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 1.9006 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 2.3674 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 0.6084 -2.0408 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 44 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 21 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 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 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 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 20 42 1 0 0 0 0 20 43 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)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol

4.2 InChl

InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1

4.3 InChlKey

BJDCWCLMFKKGEE-ISOSDAIHSA-N

4.4 Canonical SMILES

CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)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)O)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 1.86278 -2.15095 0 0
M  V30 9 C 0.931391 -1.61322 0 0
M  V30 10 C 0.931391 -0.537739 0 0
M  V30 11 C 1.21355 -1.45248 0 0
M  V30 12 C 0.674303 -2.2434 0 0
M  V30 13 C -0.280285 -2.31494 0 0
M  V30 14 C -0.931391 -1.61322 0 0
M  V30 15 O 7.16412e-16 -2.15095 0 0
M  V30 16 O -0.931391 -0.537739 0 0
M  V30 17 O 0 -0 0 0
M  V30 18 C -1.97022 -1.33486 0 0
M  V30 19 O 3.47163 -1.98 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 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 20
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 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