3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-6.2323 3.8828 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3011 -5.3667 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4774 -0.3670 0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 1.8972 -0.0102 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0598 -2.5742 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 1.3465 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 -1.0111 -0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5624 1.3889 -0.2989 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8422 1.2678 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3162 3.0190 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9026 0.6767 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 2.2193 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 -0.5262 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6097 2.8469 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 4.1622 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5876 -0.2407 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 1.0597 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 -1.2401 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 -3.4442 0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2214 -3.2145 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 -4.7722 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9704 -4.5295 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 -2.8121 2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 0.2848 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 0.5673 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9434 1.6878 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -0.2791 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 1.9617 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 -0.0054 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1943 1.1150 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 0.6620 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0892 0.7408 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5940 -0.4035 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4262 3.2910 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 0.7864 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9461 0.4548 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6411 3.0532 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 2.5208 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 -1.3706 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 -0.7960 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7948 1.9060 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5161 3.1296 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 5.1601 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 4.1103 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -3.6493 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 -3.4095 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -2.5705 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 -5.4823 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 -4.6381 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0076 -4.3700 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 -5.0541 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 -3.5036 3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1227 -1.9029 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -2.5390 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 2.3615 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9939 -1.1544 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 2.8370 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 -0.7051 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8418 2.2222 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8706 2.1119 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8140 1.5607 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9390 0.4037 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8856 -1.2383 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7408 -0.0826 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5504 -0.7724 0.1049 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 21 1 0 0 0 0
2 22 1 0 0 0 0
3 31 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 24 2 0 0 0 0
7 18 2 0 0 0 0
7 24 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 59 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 60 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
4.2 InChl
InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1
4.3 InChlKey
RGJOJUGRHPQXGF-INIZCTEOSA-N
4.4 Canonical SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C4COC4)C(=N2)N5CCOCC5C
4.5 lsomeric SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C4COC4)C(=N2)N5CCOC[C@@H]5C
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
