CAS号:1373346-85-0-M4284 - 5-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-3-Methyl-Phenyl]-~{n}1,~{n}3-Dimethyl-Benzene-1,3-Dicarboxamide-科华智慧

1. 主信息

英文名:	5-[4-[(2~{r},3~{s},4~{s},5~{s},6~{r})-6-(Hydroxymethyl)-3,4,5-Tris(Oxidanyl)oxan-2-Yl]oxy-3-Methyl-Phenyl]-~{n}1,~{n}3-Dimethyl-Benzene-1,3-Dicarboxamide
中文名:	M4284
CAS编号:	1373346-85-0
化学分子式：	C₂₃H₂₈N₂O₈
化学分子量：	460.5 g/mol
SMILES：	CC1=C(C=CC(=C1)C2=CC(=CC(=C2)C(=O)NC)C(=O)NC)OC3C(C(C(C(O3)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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	10mg	98%	1536	-20°C	现货	-
科华智慧	25mg	98%	2688	-20°C	现货	-
科华智慧	50mg	98%	4352	-20°C	现货	-
科华智慧	100mg	98%	7040	-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 61 63 0 1 0 0 0 0 0999 V2000 -4.1885 -1.1060 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 0.9586 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 1.6580 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1383 -0.0579 1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6577 0.1546 -2.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -2.9758 1.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 1.8023 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 -2.8380 -1.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 3.3238 0.2993 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 -3.7993 -0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 1.0756 -0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3641 -0.2697 0.4882 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0597 0.9030 -1.3187 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0580 -0.9758 0.8734 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8196 0.1403 -0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3188 -2.3803 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 0.7628 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 1.7993 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -0.4911 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 1.5818 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 0.3280 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -0.7085 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 3.1482 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 0.1022 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 -1.1661 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 1.1526 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 -1.3841 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.9346 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 -0.3337 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 2.0295 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -2.7061 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 4.5113 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -5.1739 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 1.7722 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9619 -0.8895 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 1.8873 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5279 -0.4143 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 -0.1137 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 -3.0049 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 -2.3580 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0130 2.5098 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6174 0.4939 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0177 0.1174 -3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2643 -3.8690 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 -1.3062 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 2.3989 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 -1.6903 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 3.0804 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 3.5606 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 3.8600 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -1.9681 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 2.1228 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 -0.5037 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 3.4612 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -3.6558 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 4.3638 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 4.7156 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 5.3455 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -5.2458 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 -5.5437 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 -5.7599 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 41 1 0 0 0 0 4 12 1 0 0 0 0 4 42 1 0 0 0 0 5 13 1 0 0 0 0 5 43 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 30 1 0 0 0 0 9 32 1 0 0 0 0 9 54 1 0 0 0 0 10 31 1 0 0 0 0 10 33 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-N,3-N-dimethyl-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide

4.2 InChl

InChI=1S/C23H28N2O8/c1-11-6-12(13-7-14(21(30)24-2)9-15(8-13)22(31)25-3)4-5-16(11)32-23-20(29)19(28)18(27)17(10-26)33-23/h4-9,17-20,23,26-29H,10H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+,20+,23+/m1/s1

4.3 InChlKey

CPNXCPWXQQMNFG-WCZGSDDISA-N

4.4 Canonical SMILES

CC1=C(C=CC(=C1)C2=CC(=CC(=C2)C(=O)NC)C(=O)NC)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

CC1=C(C=CC(=C1)C2=CC(=CC(=C2)C(=O)NC)C(=O)NC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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