CAS号:129101-33-3-奈比洛尔杂质 - 1-(3,4-dihydro-2H-chromen-2-yl)-2-[[2-(3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol-科华智慧

1. 主信息

英文名:	1-(3,4-dihydro-2H-chromen-2-yl)-2-[[2-(3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol
中文名:	奈比洛尔杂质
CAS编号:	129101-33-3
化学分子式：	C₂₂H₂₇NO₄
化学分子量：	369.5 g/mol
SMILES：	C1CC2=CC=CC=C2OC1C(CNCC(C3CCC4=CC=CC=C4O3)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	alpha,alpha'-(iminobis(methylene))bis(3,4-dihydro-2H-1-benzopyran-2-methanol) alpha,alpha'-(iminobis(methylene))bis(3,4-dihydro-2H-1-benzopyran-2-methanol), (2R-(2R(S(S(R)))))-isomer alpha,alpha'-1,1'-bis(3,4-dihydro-2H-benzopyran-2-yl)-2,2'-iminodiethanol IMBBM

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	≥90%	992	RT	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 54 57 0 1 0 0 0 0 0999 V2000 -1.5414 1.4650 -0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -0.3123 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 4.1557 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 1.2755 -0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 2.2193 0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.8569 0.7240 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3832 -0.2298 -0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5965 3.2089 0.6857 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8770 1.2119 -0.0692 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6008 1.9434 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -0.6463 -1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 3.2014 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 2.2052 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 0.5628 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 -2.1070 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 -0.0835 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -2.3712 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 0.3900 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 -1.4778 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -1.1930 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -3.5382 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 -0.2128 -2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -1.7299 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -1.8022 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -3.7943 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -1.3093 -2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -2.8884 2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 1.1123 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.8851 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 3.5350 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 1.4948 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 2.3190 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 2.6198 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 -0.0623 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -0.5131 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 3.0163 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 4.2084 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 3.2037 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 2.0140 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 0.6547 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -0.0751 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -2.7545 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -2.3490 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 2.4258 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 4.4448 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 2.1873 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 -1.5858 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -4.2516 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 0.1625 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 -1.0288 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 -2.6592 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -4.6984 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -1.7811 -3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -3.0851 2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 45 1 0 0 0 0 4 9 1 0 0 0 0 4 46 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 44 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-(3,4-dihydro-2H-chromen-2-yl)-2-[[2-(3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol

4.2 InChl

InChI=1S/C22H27NO4/c24-17(21-11-9-15-5-1-3-7-19(15)26-21)13-23-14-18(25)22-12-10-16-6-2-4-8-20(16)27-22/h1-8,17-18,21-25H,9-14H2

4.3 InChlKey

QSCYKSXNGYFRFZ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CC2=CC=CC=C2OC1C(CNCC(C3CCC4=CC=CC=C4O3)O)O

4.5 lsomeric SMILES

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