CAS号:852948-13-1-MB-07811 - Phenol, 4-((4-(((2R,4S)-4-(3-chlorophenyl)-2-oxido-1,3,2-dioxaphosphorinan-2-yl)methoxy)-2,6-dimethylphenyl)methyl)-2-(1-methylethyl)--科华智慧

1. 主信息

英文名:	Phenol, 4-((4-(((2R,4S)-4-(3-chlorophenyl)-2-oxido-1,3,2-dioxaphosphorinan-2-yl)methoxy)-2,6-dimethylphenyl)methyl)-2-(1-methylethyl)-
中文名:	MB-07811
CAS编号:	852948-13-1
化学分子式：	C₂₈H₃₂ClO₅P
化学分子量：	515.0 g/mol
SMILES：	CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCP3(=O)OCCC(O3)C4=CC(=CC=C4)Cl
来源：	合成化合物
结构类型：	-
其它名称或标识：	2-((3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phenoxy)methyl)-4-(3-chlorophenyl)-2-oxido(1,3,2)dioxaphosphonane MB 07811 MB-07811 MB07811 VK2809

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	98%	2800	-20℃	现货	-
科华智慧	10mg	98%	4800	-20℃	现货	-
科华智慧	25mg	98%	9600	-20℃	现货	-
科华智慧	100mg	98%	28800	-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 67 70 0 1 0 0 0 0 0999 V2000 -2.6063 4.3234 0.1636 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 -2.3227 0.1937 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.8742 -0.7421 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 -2.4996 1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -2.1437 -0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 -3.2344 -0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 3.1535 -0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 -0.2034 -0.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7806 -0.4750 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7982 -1.9691 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 1.2741 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -2.4806 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -2.0715 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -2.0454 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -0.6498 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -2.3938 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -1.7737 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 2.6246 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 1.5923 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -2.1204 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 0.3059 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 -2.4183 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 -1.7984 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0294 2.0295 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2243 1.8869 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 -0.3603 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 1.9024 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -2.7157 2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -1.4250 -2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 2.9302 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 2.2459 2.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5445 0.9259 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 3.3935 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1812 3.2508 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 4.0040 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7959 -0.7116 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 0.0236 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7938 -0.0658 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4434 -2.5139 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1722 -2.1378 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -1.7686 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.5135 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -2.6181 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -2.5796 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 3.5738 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 0.0733 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -2.6807 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 -1.5668 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 1.5658 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1025 1.3113 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 -1.1130 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 -1.9158 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -2.8463 2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.6562 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -0.4456 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -1.3661 -3.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -2.1856 -3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 3.2231 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 3.7549 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 2.0659 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 1.3540 3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 3.0640 3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 2.0461 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 1.1535 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0193 3.7264 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 5.0660 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 3.1805 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 7 27 1 0 0 0 0 7 67 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 24 2 0 0 0 0 11 25 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 27 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 33 1 0 0 0 0 24 49 1 0 0 0 0 25 34 2 0 0 0 0 25 50 1 0 0 0 0 26 32 2 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

4.2 InChl

InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1

4.3 InChlKey

LGGPZDRLTDGYSQ-JADSYQMUSA-N

4.4 Canonical SMILES

CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCP3(=O)OCCC(O3)C4=CC(=CC=C4)Cl

4.5 lsomeric SMILES

CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OC[P@@]3(=O)OCC[C@H](O3)C4=CC(=CC=C4)Cl

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