CAS号:936091-26-8-TG101348 (SAR302503)

1. 主信息

英文名:	Fedratinib
中文名:	TG101348 (SAR302503)
CAS编号:	936091-26-8
化学分子式：	C₂₇H₃₆N₆O₃S
化学分子量：	524.7 g/mol
SMILES：	CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4
来源：	合成化合物
结构类型：	-
其它名称或标识：	Fedratinib fedratinib dihydrochloride monohydrate fedratinib hydrochloride fedratinib hydrochloride monohydrate Inrebic

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	2mg	98%	160	-20℃	现货	-
科华智慧	5mg	98%	240	-20℃	现货	-
科华智慧	10mg	98%	320	-20℃	现货	-
科华智慧	25mg	98%	400	-20℃	现货	-
科华智慧	50mg	98%	560	-20℃	现货	-
科华智慧	100mg	98%	800	-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 73 76 0 0 0 0 0 0 0999 V2000 -0.9684 -1.7805 -0.4135 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 3.1720 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -2.3060 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -0.3419 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4031 0.8091 1.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -2.5435 -1.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -1.3400 1.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 2.8828 -0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.7821 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 2.1672 -0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 0.6459 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -0.4565 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1242 -0.7692 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 -1.4926 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 1.9508 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 2.0570 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -1.8670 -3.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -1.5347 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -0.5910 -3.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -2.8183 -4.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -2.3433 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 3.1004 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -1.6193 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -3.5171 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -2.0689 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 3.7561 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 2.3723 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -3.9668 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -3.2428 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 2.9557 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 3.6838 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 2.2999 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 -0.1416 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 0.0147 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 1.8960 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 1.2010 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 -1.0057 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 0.7197 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4566 1.3825 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -0.6128 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -0.5448 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8045 -1.2590 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6064 -0.7631 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 -1.8358 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7525 -2.3686 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7758 1.8922 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 2.8764 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 2.2013 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 1.1408 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -3.1176 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -0.7926 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -2.4299 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -1.1231 -4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -0.2869 -4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 -0.7313 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 0.2714 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -2.3736 -5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -3.7587 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -3.0708 -4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 -0.7389 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -4.0997 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 4.3238 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 1.8781 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -4.8816 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -3.6053 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 4.1980 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 1.7640 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -1.7315 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 3.6316 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 1.4265 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7873 -1.1019 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3493 -1.9793 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5949 -0.7357 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 6 50 1 0 0 0 0 7 25 1 0 0 0 0 7 33 1 0 0 0 0 7 68 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 8 69 1 0 0 0 0 9 33 2 0 0 0 0 9 35 1 0 0 0 0 10 35 2 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 26 62 1 0 0 0 0 27 32 2 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

4.2 InChl

InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)

4.3 InChlKey

JOOXLOJCABQBSG-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4

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