CAS号:106900-12-3-氧洛哌丁胺 - Loperamide oxide-科华智慧

1. 主信息

英文名:	Loperamide oxide
中文名:	氧洛哌丁胺
CAS编号:	106900-12-3
化学分子式：	C₂₉H₃₃ClN₂O₃
化学分子量：	493.0 g/mol
SMILES：	CN(C)C(=O)C(CC[N+]1(CCC(CC1)(C2=CC=C(C=C2)Cl)O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4
来源：	合成化合物
结构类型：	-
其它名称或标识：	4-((1R,4S)-4-(4-chlorophenyl)-4-hydroxy-1-oxido-1-piperidinyl)-N,N-dimethyl-2,2-diphenylbutanamide Arestal loperamide oxide loperamide oxide anhydrous loperamide oxide monohydrate

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%	496	-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 68 71 0 0 0 0 0 0 0999 V2000 -9.6791 -0.4204 -1.1764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 0.9824 -1.3147 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9214 -0.3794 1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.6833 2.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 0.6760 0.0221 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1169 -1.5556 2.2011 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 -0.0132 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -0.7521 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 1.6118 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 -0.9638 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 1.4415 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 0.8373 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -0.1497 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.0322 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 -0.1153 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.0325 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 1.3874 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -0.2741 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 -0.9626 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3585 0.6383 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 -1.0472 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 2.0217 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -1.8361 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 1.8692 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0555 -1.0567 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6890 0.5442 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0374 -0.3034 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -1.9451 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 3.2818 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -2.7341 -2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 3.1293 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -2.7858 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -1.7923 3.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 -2.7885 -2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 3.8356 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -0.9886 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -1.4038 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 2.6287 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 1.4010 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 -0.8118 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -2.0106 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9831 2.1187 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 1.7789 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 0.6528 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 1.8829 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -1.1537 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 -0.0659 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -1.2950 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0056 -1.5761 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 1.2973 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 -0.4446 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 1.6160 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -1.8519 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 1.3501 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3135 -1.7224 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4440 1.1354 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 -1.9956 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 3.8291 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -3.3932 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 3.5597 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 -3.2557 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -3.4736 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -2.6447 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -2.2696 4.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 -2.4415 3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 -0.8462 3.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 -3.4899 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 4.8156 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 48 1 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 20 26 2 0 0 0 0 20 50 1 0 0 0 0 21 28 1 0 0 0 0 21 51 1 0 0 0 0 22 29 1 0 0 0 0 22 52 1 0 0 0 0 23 30 2 0 0 0 0 23 53 1 0 0 0 0 24 31 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 34 2 0 0 0 0 28 57 1 0 0 0 0 29 35 2 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 31 35 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M CHG 2 2 -1 5 1

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4. 国际命名与标识

4.1 IUPAC Name

4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

4.2 InChl

InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

4.3 InChlKey

KXVSBTJVTUVNPM-UHFFFAOYSA-N

4.4 Canonical SMILES

CN(C)C(=O)C(CC[N+]1(CCC(CC1)(C2=CC=C(C=C2)Cl)O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4

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