3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 0 0 0 0 0 0999 V2000
-9.1537 -4.0078 -0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5743 -3.8284 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0038 -2.0134 0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8865 -1.8345 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8680 0.1803 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 4.1224 -0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 2.8557 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 5.2345 -0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 3.9646 -0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9961 -2.9378 -1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7611 -2.8516 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1664 -0.5279 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 -2.2015 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1807 -2.6824 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7318 -4.1132 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2824 0.5596 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 -1.1716 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 1.1658 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 2.3125 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6644 1.0013 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2951 -2.1317 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3371 -2.3987 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2826 -3.2703 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1219 3.2948 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 1.9835 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6869 -2.7263 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6889 -3.5510 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 3.1303 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3497 -0.8307 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 -0.7790 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 0.3415 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4969 4.0684 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 1.6170 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 0.4448 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 1.5653 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 2.8808 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 -1.9711 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 5.1058 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6789 -3.0112 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2112 -0.2352 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0003 -0.5620 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 -3.1771 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -2.2788 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9576 -2.6056 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3590 -1.9277 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1681 -4.0933 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4982 -5.0342 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5685 0.7153 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4646 1.4942 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5135 -1.4527 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 -1.2004 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 2.4670 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4765 0.1254 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5785 -1.2147 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4228 -1.5416 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0009 -3.2439 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8782 -4.1714 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 -3.0341 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 4.1819 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7678 1.8352 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1018 -1.8618 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3996 -3.0068 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6796 -4.4278 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0787 -2.7073 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 5.0400 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 0.3200 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 0.4702 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7679 2.4590 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 6.0144 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 28 1 0 0 0 0
6 32 1 0 0 0 0
6 65 1 0 0 0 0
7 32 1 0 0 0 0
7 36 2 0 0 0 0
8 32 2 0 0 0 0
8 38 1 0 0 0 0
9 36 1 0 0 0 0
9 38 2 0 0 0 0
10 37 3 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 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 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 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 52 1 0 0 0 0
20 25 2 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 2 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 34 1 0 0 0 0
30 37 1 0 0 0 0
31 35 2 0 0 0 0
31 66 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
4.2 InChl
InChI=1S/C28H31N7O3/c29-16-21-15-20(1-6-26(21)38-25-7-13-36-14-8-25)27-30-19-31-28(33-27)32-22-2-4-23(5-3-22)34-9-11-35(12-10-34)24-17-37-18-24/h1-6,15,19,24-25H,7-14,17-18H2,(H,30,31,32,33)
4.3 InChlKey
QYQFLAQHGHBIFA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1OC2=C(C=C(C=C2)C3=NC(=NC=N3)NC4=CC=C(C=C4)N5CCN(CC5)C6COC6)C#N
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
