CAS号:290297-26-6-Netupitant ( CID 6451149)

1. 主信息

英文名:	Netupitant
中文名:	Netupitant ( CID 6451149)
CAS编号:	290297-26-6
化学分子式：	C₃₀H₃₂F₆N₄O
化学分子量：	578.6 g/mol
SMILES：	CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl)propanamide 2-(3,5-bis(trifluoromethyl)phenyl)-N-methyl-N-(4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl)-2-methylpropanamide benzeneacetamide, N, alpha, alpha-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)- benzeneacetamide, N, alpha,alpha-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)-, hydrochloride (1:2) netupitant

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%	208	2-8℃	现货	-
科华智慧	10mg	98%	296	2-8℃	现货	-
科华智慧	50mg	98%	720	2-8℃	现货	-
科华智慧	100mg	98%	1280	2-8℃	现货	-
科华智慧	250mg	98%	1600	2-8℃	现货	-
科华智慧	1g	98%	2800	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 73 76 0 0 0 0 0 0 0999 V2000 6.6627 0.0804 -2.3608 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 -1.5363 -0.9178 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6638 0.3818 -0.4540 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 3.8337 0.6850 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 4.3385 0.7142 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 4.0267 -1.1839 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -0.5461 2.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 1.1705 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7752 2.2340 -0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -0.5122 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 1.6697 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9806 0.7807 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 2.4482 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4617 0.8953 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9747 2.5081 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.1475 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 0.7466 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 -0.1465 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -0.7094 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -0.1355 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 -1.0659 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 -1.1728 2.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -2.6131 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2023 2.3476 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 -0.6300 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 1.2084 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 1.1815 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -0.6207 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -2.4910 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -0.7132 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 2.0915 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 0.2892 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 1.6454 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -3.1960 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 -3.1550 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 -0.1876 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 3.5416 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 -4.5666 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -2.5172 -2.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -4.5256 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 -5.2313 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 -0.2506 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7541 1.4277 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 3.2768 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9252 2.5691 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0557 0.6907 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7151 0.1254 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2119 1.7899 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2045 3.5092 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -1.8813 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -1.4689 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -0.1885 3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -3.1004 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 -3.2083 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -2.6968 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4422 3.3579 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7985 2.1788 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5253 1.6322 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 -1.3484 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 1.9827 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 1.5397 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -1.6696 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -0.3009 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 -0.2124 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.7826 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 2.3549 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -2.6220 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -5.1312 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -1.5160 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -2.4438 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -3.0853 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -5.0431 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -6.2985 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 19 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 25 2 0 0 0 0 21 29 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 31 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 66 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 67 1 0 0 0 0 38 41 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 2 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide

4.2 InChl

InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3

4.3 InChlKey

WAXQNWCZJDTGBU-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C

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