3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 0 0 0 0 0 0999 V2000
-3.0495 0.5857 -1.5451 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 -2.5530 -0.1195 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 0.5744 -2.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 0.6088 -2.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5058 2.5444 1.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3426 -0.2775 0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8154 1.1519 0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7933 -3.5290 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 -0.4892 -0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 -2.0049 0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 -4.3209 0.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 -0.1248 2.5871 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3788 -0.6242 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8163 0.4016 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2658 0.5876 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7225 1.5799 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1971 -1.0791 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 -0.7896 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7041 2.2746 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1872 -2.1820 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9457 -1.6030 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 -2.7057 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 1.9945 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0567 -2.9953 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 3.2911 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5807 -3.2724 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0418 -0.0879 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 0.4542 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 -1.7947 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 -0.1350 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 1.7551 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 0.3573 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1147 0.7552 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 -2.7831 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9432 0.2629 -2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6913 0.7081 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 -4.0396 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 -0.6053 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 1.8821 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 2.8498 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 1.2290 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 3.1038 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4786 4.0717 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 4.1986 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 0.7738 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9957 -1.4332 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9570 -1.0163 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 0.7760 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3652 -0.3083 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6984 1.3496 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0830 0.2594 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1320 1.9953 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1318 2.3730 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1426 2.6723 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5395 1.9469 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1845 3.0909 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0532 -2.4267 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -1.4054 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 1.9760 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 1.9059 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 -3.8520 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 3.3440 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 3.3938 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 4.1445 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 -4.4633 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 0.1094 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 0.6249 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3444 0.3907 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4052 0.2347 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 1.0168 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3954 -4.8799 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 0.2174 -3.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 -0.9705 -3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -1.4406 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 2.7683 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9872 1.2473 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7693 0.5670 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 3.2198 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 4.9239 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 5.1499 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0395 2.8135 2.5903 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 18 1 0 0 0 0
1 23 1 0 0 0 0
2 34 1 0 0 0 0
5 41 1 0 0 0 0
5 81 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
8 65 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 26 1 0 0 0 0
10 29 2 0 0 0 0
11 26 2 0 0 0 0
11 37 1 0 0 0 0
12 45 3 0 0 0 0
13 15 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 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 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 24 2 0 0 0 0
20 57 1 0 0 0 0
21 22 2 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 30 2 0 0 0 0
27 32 1 0 0 0 0
28 31 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 34 1 0 0 0 0
30 35 1 0 0 0 0
30 38 1 0 0 0 0
31 39 1 0 0 0 0
31 40 2 0 0 0 0
32 33 2 0 0 0 0
32 68 1 0 0 0 0
33 36 1 0 0 0 0
33 41 1 0 0 0 0
34 37 2 0 0 0 0
35 36 2 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 42 2 0 0 0 0
39 45 1 0 0 0 0
40 43 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 44 1 0 0 0 0
42 78 1 0 0 0 0
43 44 2 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[N-[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(hydroxymethyl)-2-methylanilino]methyl]benzonitrile
4.2 InChl
InChI=1S/C33H36FN7O3S/c1-4-45(43,44)31-18-27(11-12-29(31)40-15-13-39(3)14-16-40)37-33-36-20-28(34)32(38-33)41(21-26-8-6-5-7-25(26)19-35)30-17-24(22-42)10-9-23(30)2/h5-12,17-18,20,42H,4,13-16,21-22H2,1-3H3,(H,36,37,38)
4.3 InChlKey
WPFLVPJXKWCRQK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)N(CC3=CC=CC=C3C#N)C4=C(C=CC(=C4)CO)C)F)N5CCN(CC5)C
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
