CAS号:189060-13-7-TAK-475 - Lapaquistat acetate-科华智慧

1. 主信息

英文名:	Lapaquistat acetate
中文名:	TAK-475
CAS编号:	189060-13-7
化学分子式：	C₃₃H₄₁ClN₂O₉
化学分子量：	645.1 g/mol
SMILES：	CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	(1-(2-(1-(2-carboxyoxy-1,1-dimethylethyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydrobenzo(e)(1,4)oxazepin-3-yl)acetyl)piperidin-4-yl)acetic acid 1-((1-(3-acetoxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl)acetyl)piperidine-4-acetic acid lapaquistat TAK 475 TAK-475

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	98%	288	-20°C	现货	-
科华智慧	5mg	98%	920	-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 86 89 0 1 0 0 0 0 0999 V2000 3.1543 2.5966 -4.7999 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 0.2682 -0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 0.0983 -1.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.5783 2.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 -2.9323 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9059 0.7824 1.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5295 -0.1830 -0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 1.8006 1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 4.4183 2.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -2.3490 3.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 -1.0458 -0.8013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -1.9727 -1.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8300 -0.7318 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3343 0.2605 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 -1.3908 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 -0.4078 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 -2.0247 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7438 -0.0381 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -2.9232 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 -1.0173 -0.8469 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7070 -3.1073 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -1.4599 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -0.7296 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -2.0541 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 0.7300 -0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1453 -0.8482 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 0.4719 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -2.7242 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -4.1908 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -1.7197 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1307 0.1575 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 2.1661 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -1.0545 -3.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 1.5211 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 0.0055 -4.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 1.2892 -3.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 2.6317 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 3.0197 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 3.9510 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 4.3386 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -2.3961 3.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 4.8044 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -2.2590 4.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.0481 2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 5.7787 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3867 -1.5307 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1748 0.6772 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 1.1025 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 -0.6376 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9880 -2.1582 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 0.3321 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8701 -1.1885 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -2.4507 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -2.8484 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8451 -0.6610 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 0.9344 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -0.9492 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 -3.3856 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -3.9901 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 -1.2427 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -2.5333 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 0.1328 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -1.8245 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 -3.5892 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -4.3665 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 -4.1113 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 -5.0770 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -1.7899 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -1.6846 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -0.7633 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -2.0364 -3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 2.5408 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 -0.1917 -4.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 2.6844 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8198 0.9258 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 5.0033 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 5.8400 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 -1.3889 4.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -2.1146 5.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 -3.1685 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 1.7089 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 0.5268 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 0.3129 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 6.4674 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 5.9529 3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 5.9796 3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 75 1 0 0 0 0 7 31 2 0 0 0 0 8 37 1 0 0 0 0 8 44 1 0 0 0 0 9 39 1 0 0 0 0 9 45 1 0 0 0 0 10 41 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 31 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

4.2 InChl

InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1

4.3 InChlKey

CMLUGNQVANVZHY-POURPWNDSA-N

4.4 Canonical SMILES

CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC

4.5 lsomeric SMILES

CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC

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