3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 0 0 0 0 0 0999 V2000
2.2404 1.7094 -0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 -1.7523 2.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4100 -0.1021 1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 0.6505 -1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7389 -0.2743 0.2904 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9204 1.3645 1.1357 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3763 -3.5864 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 -0.6261 -0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4192 -2.0942 -0.6702 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 -4.4034 -1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9231 -0.8856 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5146 1.1386 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1582 -0.0108 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7955 1.9484 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 -1.1014 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1244 2.1768 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8051 -2.1818 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 -0.8466 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 -3.0075 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -1.6721 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4754 -2.7525 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 -3.3498 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7530 -1.9034 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5986 -0.4963 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6550 -2.8993 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 -1.0637 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 -4.1417 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 0.5787 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 2.9227 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 0.2036 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 3.6153 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 3.4402 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1788 -0.9313 1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8606 0.3360 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 -0.2315 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 4.8250 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 4.6498 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 5.3422 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 3.0773 -2.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5722 2.7136 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1513 -1.0047 2.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3645 0.6259 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1299 -1.8796 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7436 -1.0137 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1894 1.2379 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 1.5632 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4282 -0.0258 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9957 -0.4500 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 1.9966 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6136 2.9749 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9580 3.1934 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4368 2.2414 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9543 1.7609 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7617 -2.3886 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 -0.0285 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 -3.8437 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3829 -1.4640 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 -4.5094 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 -2.7618 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 -4.9855 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3695 0.6335 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 -1.3738 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 0.8883 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 5.3767 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5578 5.0653 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 6.2837 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 2.9283 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 2.1264 -3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6655 3.7644 -3.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 1.8186 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 2.4214 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 3.3379 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 -0.5083 3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 -0.2659 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -1.6983 3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5709 0.1318 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0642 1.6712 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3016 0.6305 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 26 1 0 0 0 0
2 41 1 0 0 0 0
3 35 1 0 0 0 0
3 42 1 0 0 0 0
4 28 2 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 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 58 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 28 1 0 0 0 0
9 22 1 0 0 0 0
9 23 2 0 0 0 0
10 22 2 0 0 0 0
10 27 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
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 30 1 0 0 0 0
25 27 2 0 0 0 0
25 59 1 0 0 0 0
26 33 1 0 0 0 0
27 60 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 34 2 0 0 0 0
30 61 1 0 0 0 0
31 36 1 0 0 0 0
31 39 1 0 0 0 0
32 37 2 0 0 0 0
32 40 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
34 63 1 0 0 0 0
36 38 2 0 0 0 0
36 64 1 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
4.2 InChl
InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)
4.3 InChlKey
NBTNHSGBRGTFJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)OC(=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
