CAS号:205754-33-2-8-Hydroxy Efavirenz - 8-Hydroxyefavirenz-科华智慧

1. 主信息

英文名:	8-Hydroxyefavirenz
中文名:	8-Hydroxy Efavirenz
CAS编号:	205754-33-2
化学分子式：	C₁₄H₉ClF₃NO₃
化学分子量：	331.67 g/mol
SMILES：	C1CC1C#CC2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F
来源：	合成化合物
结构类型：	-
其它名称或标识：	6-chloro-4-(cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one 8-hydroxy-efavirenz 8-hydroxy-efavirenz-glucuronide 8-hydroxyefavirenz

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	100ug	90%	3600	-20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 31 33 0 1 0 0 0 0 0999 V2000 -1.6845 -4.1331 -0.6547 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -0.2505 -2.3428 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 1.3833 -2.3014 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 1.7865 -1.9246 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 1.9889 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 -0.1373 1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 3.6397 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 1.5646 0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 -0.8057 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 -0.3873 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -1.7881 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 0.6686 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6510 -0.2898 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -0.2747 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 0.1400 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 0.2163 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 0.9039 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -1.6329 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 -0.6187 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 2.4632 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -2.4723 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 -1.9647 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 -0.9493 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0019 -0.2418 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 0.2696 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 -2.0683 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -2.5823 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 -2.0406 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 1.9300 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 -2.6105 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 0.6810 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 19 1 0 0 0 0 6 31 1 0 0 0 0 7 20 2 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 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 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 15 3 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 22 2 0 0 0 0 21 22 1 0 0 0 0 22 30 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4S)-6-chloro-4-(2-cyclopropylethynyl)-8-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

4.2 InChl

InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1

4.3 InChlKey

OOVOMPCQLMFEDT-ZDUSSCGKSA-N

4.4 Canonical SMILES

C1CC1C#CC2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F

4.5 lsomeric SMILES

C1CC1C#C[C@]2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F

4.6 SDF文件

补充中

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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