CAS号:869572-92-9-ST 246 - Tecovirimat-科华智慧

1. 主信息

英文名:	Tecovirimat
中文名:	ST 246
CAS编号:	869572-92-9
化学分子式：	C₁₉H₁₅F₃N₂O₃
化学分子量：	376.3 g/mol
SMILES：	C1C2C1C3C=CC2C4C3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)C(F)(F)F
来源：	合成化合物
结构类型：	-
其它名称或标识：	4-trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide benzamide, N-((3aR,4R,4aR,5aS,6S,6aS)-3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(F)isoindol-2(1H)-yl)-4-(trifluoromethyl)-, hydrate (1:1), rel- N-((3aR,4R,4aR,5aS,6S,6aS)-1,3-Dioxo-3,3a,4,4a,5,5a,6,6a-octahydro-4,6-ethenocyclopropa(f)isoindol-2(1H)-yl)-4-(trifluoromethyl)benzamide SIGA-246 ST 246

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	96%	1760	2-8℃	现货	-
科华智慧	10mg	96%	2800	2-8℃	现货	-
科华智慧	25mg	96%	5440	2-8℃	现货	-
科华智慧	100mg	96%	12000	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 46 0 1 0 0 0 0 0999 V2000 7.0165 -1.0725 0.6441 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 1.0956 0.6271 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 -0.0005 -1.2466 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 1.5067 -1.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -2.4384 0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 0.7842 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -0.4953 -0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -0.5057 -0.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 0.6489 -0.4410 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7736 -0.6432 0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6078 0.5351 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 1.2313 -0.4864 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3629 -0.9710 0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4872 0.1550 -1.2367 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5045 -1.1789 -0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7453 1.3589 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 0.2153 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 0.5069 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -1.4866 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 0.1656 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 0.1293 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 1.1623 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -0.9385 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 1.1275 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -0.9734 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 0.0597 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 0.0216 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2517 0.6573 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2800 -1.4988 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3387 1.0835 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6814 0.4626 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 2.1962 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 -1.8630 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 -0.0280 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 -1.9882 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 2.2916 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 0.1324 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -0.9701 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 2.0047 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.7749 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 1.9417 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -1.8123 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide

4.2 InChl

InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+

4.3 InChlKey

CSKDFZIMJXRJGH-VWLPUNTISA-N

4.4 Canonical SMILES

C1C2C1C3C=CC2C4C3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)C(F)(F)F

4.5 lsomeric SMILES

C1[C@@H]2[C@H]1[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)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