CAS号:1268524-70-4-(+)-JQ-1 ( JQ1) - (S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate-科华智慧

1. 主信息

英文名:	(S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate
中文名:	(+)-JQ-1 ( JQ1)
CAS编号:	1268524-70-4
化学分子式：	C₂₃H₂₅ClN₄O₂S
化学分子量：	457.0 g/mol
SMILES：	CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	(+)-JQ1 compound BET inhibitor JQ1 JQ1 compound

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	1mg	99%	134	2-8℃	现货	-
科华智慧	5mg	99%	256	2-8℃	现货	-
科华智慧	10mg	99%	332	2-8℃	现货	-
科华智慧	25mg	99%	608	2-8℃	现货	-
科华智慧	50mg	99%	832	2-8℃	现货	-
科华智慧	100mg	99%	1216	2-8℃	现货	-
科华智慧	500mg	99%	3840	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 56 59 0 1 0 0 0 0 0999 V2000 -0.1192 6.3167 1.4705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -1.3800 -0.8085 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -1.2481 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.7156 -1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 -2.2692 0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.2285 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 -3.5298 1.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 -4.0947 1.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -1.6359 -0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4427 -2.4608 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 0.0226 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -1.2088 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -2.1087 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 0.5053 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 0.7958 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -3.3557 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 0.1535 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -0.4903 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 1.9464 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 -1.2741 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 2.1519 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -3.6374 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 0.6220 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -1.0987 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -0.5772 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 0.9586 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.4924 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 2.7518 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 3.8439 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 4.1033 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 4.6493 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -1.7354 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -3.1525 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -2.0413 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 2.9283 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 2.3763 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.2314 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 -3.9669 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -4.4652 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -2.7898 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 1.6246 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 -0.0297 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.6657 -3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -2.1908 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -0.8699 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 -0.7221 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -0.1848 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 -1.6203 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 -0.0186 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 1.1337 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 1.3060 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 1.6168 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 1.8761 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.3386 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 4.2554 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 4.7190 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

4.2 InChl

InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1

4.3 InChlKey

DNVXATUJJDPFDM-KRWDZBQOSA-N

4.4 Canonical SMILES

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C

4.5 lsomeric SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C

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