3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 0 0 0 0 0 0999 V2000
-2.0419 0.9141 1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -1.8701 -0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 3.8743 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9766 0.1285 0.2642 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0696 2.0322 0.6575 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 -3.5397 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1787 -0.8909 -0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 0.4541 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 -4.4835 -0.9524 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 -3.1397 -1.1544 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 -0.3155 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 1.5355 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3829 0.6557 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7908 2.4464 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9216 -0.7881 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1405 2.9416 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9159 -0.6220 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -1.8684 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 -1.5362 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8251 -2.7826 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 -2.6165 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4088 -3.4154 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2005 -2.1933 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 -2.1128 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 0.3521 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4683 0.8256 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 -0.8383 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1195 0.3672 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 1.6501 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 1.2117 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7218 0.6762 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 -4.2787 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4432 0.7334 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4647 2.0164 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6366 2.3955 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 -0.5174 2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 2.1572 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1159 1.5581 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 1.8598 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 2.7194 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3366 0.1612 2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 4.1428 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5334 -1.3088 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3087 -0.3794 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 1.6673 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 1.8465 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4912 0.5862 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3363 0.3427 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8475 2.4343 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5531 3.4732 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9236 3.9629 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0876 2.6536 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2845 2.9557 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 0.2026 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6340 -2.0210 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 -1.3960 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 -3.6187 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 -4.5059 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 -1.3776 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 1.1609 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 0.0210 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -5.1199 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9647 0.3823 2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0035 2.6588 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6035 3.0669 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5414 -1.5692 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 -0.2751 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8611 -0.3924 3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6714 2.8595 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0531 1.3294 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1723 2.6854 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1467 1.8429 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 2.0500 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 0.1632 3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 0.6094 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2112 -0.8741 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 5.0998 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 4.2621 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 3.3886 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 41 1 0 0 0 0
2 27 2 0 0 0 0
3 40 1 0 0 0 0
3 42 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 58 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 60 1 0 0 0 0
9 22 1 0 0 0 0
9 32 2 0 0 0 0
10 24 2 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
18 20 2 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 33 1 0 0 0 0
28 36 1 0 0 0 0
29 34 2 0 0 0 0
29 37 1 0 0 0 0
30 35 1 0 0 0 0
31 39 2 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 38 2 0 0 0 0
33 63 1 0 0 0 0
34 38 1 0 0 0 0
34 64 1 0 0 0 0
35 40 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
39 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
4.2 InChl
InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
4.3 InChlKey
UYUHRKLITDJEHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=CC=C(C=C4)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
