3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 0 0 0 0 0 0999 V2000
-7.2755 -5.0952 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 0.4450 2.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8060 -0.0091 0.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8629 -1.6220 -1.6292 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0780 -0.7458 0.4325 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6988 -2.3467 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9904 -0.6787 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9001 2.0747 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4955 1.7113 -0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6139 0.0345 0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0050 1.3077 0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 1.6997 -0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8528 1.8060 -0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3850 -0.9826 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5441 -1.0713 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4292 -1.1954 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5471 -1.2716 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7974 -1.4501 -2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3799 0.0588 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7934 -3.3214 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5551 -2.8816 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5735 -4.5712 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2406 -4.1555 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 -1.0048 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0207 0.4856 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2485 0.0146 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7737 1.3123 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9260 -0.2997 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 1.6754 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6721 0.6393 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0044 3.5118 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2577 0.9380 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6349 0.1045 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 2.0797 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4384 1.2943 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4154 4.0385 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 2.0990 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 0.0651 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 1.5140 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 2.3870 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 0.3530 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9173 1.0528 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5337 0.0933 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3577 -1.4147 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 -1.5719 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6227 -0.0003 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3626 -2.2606 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8063 -0.6722 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5946 -0.8073 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3554 -2.3404 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4280 -1.9627 -3.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7675 -1.8991 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9577 -0.3947 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3195 -2.9028 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0057 -3.5833 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9273 -3.1048 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3198 -2.1643 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8857 -5.3439 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2856 -4.3608 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9631 -3.9431 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7866 -4.6207 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0697 -1.2287 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6703 2.2943 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7384 3.7977 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0372 3.9321 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -0.5581 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3946 3.0092 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6899 3.7483 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4769 5.1310 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3934 3.6470 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 2.7945 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6505 -0.8422 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 2.5769 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 3.2938 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 -0.3702 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 2.6695 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 19 2 0 0 0 0
3 42 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 24 2 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 31 1 0 0 0 0
9 27 1 0 0 0 0
9 30 2 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
12 35 1 0 0 0 0
12 42 1 0 0 0 0
12 73 1 0 0 0 0
13 39 1 0 0 0 0
13 42 1 0 0 0 0
13 76 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 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 25 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
28 33 1 0 0 0 0
28 62 1 0 0 0 0
29 34 2 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
31 36 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 37 2 0 0 0 0
32 38 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 40 1 0 0 0 0
37 71 1 0 0 0 0
38 41 2 0 0 0 0
38 72 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
4.2 InChl
InChI=1S/C29H34N10O3/c1-3-39-27-24(34-35-39)26(37-16-18-42-19-17-37)32-25(33-27)20-4-8-22(9-5-20)30-29(41)31-23-10-6-21(7-11-23)28(40)38-14-12-36(2)13-15-38/h4-11H,3,12-19H2,1-2H3,(H2,30,31,41)
4.3 InChlKey
ZAXFYGBKZSQBIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C(=NC(=N2)C3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(=O)N5CCN(CC5)C)N6CCOCC6)N=N1
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
