CAS号:187235-37-6-(S)-PA 824 - Pretomanid-科华智慧

1. 主信息

英文名:	Pretomanid
中文名:	(S)-PA 824
CAS编号:	187235-37-6
化学分子式：	C₁₄H₁₂F₃N₃O₅
化学分子量：	359.26 g/mol
SMILES：	C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F
来源：	合成化合物
结构类型：	-
其它名称或标识：	2-nitro-6-(4-(trifluoromethoxy)benzyloxy)-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazine PA 824 PA-824 PA824 cpd pretomanid

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	5mg	99%	280	-20℃	现货	-
科华智慧	10mg	99%	440	-20℃	现货	-
科华智慧	50mg	99%	640	-20℃	现货	-
科华智慧	100mg	99%	760	-20℃	现货	-
科华智慧	1g	99%	3600	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 37 39 0 1 0 0 0 0 0999 V2000 -8.0045 -0.9840 -0.5387 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -1.2545 0.9902 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4465 0.7086 0.7257 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 0.9546 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 2.1523 -0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 -0.0244 -0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1947 -2.2900 0.2376 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0202 -0.2648 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 -0.2172 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8309 -0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 -1.0455 0.1005 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5046 0.9970 0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1565 -0.3590 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 2.0693 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 0.9805 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -1.1940 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -0.0205 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -0.5228 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -0.0219 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -0.8523 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 0.8082 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -0.8526 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 0.8076 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 -0.0226 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9694 -0.3827 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 1.2620 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 -1.0758 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -0.7892 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 1.8894 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 3.0509 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -2.2380 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 0.1997 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 -1.0296 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -1.5009 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 1.4616 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -1.5015 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 1.4643 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 2 7 -1 11 1

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4. 国际命名与标识

4.1 IUPAC Name

(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

4.2 InChl

InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1

4.3 InChlKey

ZLHZLMOSPGACSZ-NSHDSACASA-N

4.4 Canonical SMILES

C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F

4.5 lsomeric SMILES

C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(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