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
5.0900 3.8852 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -5.3675 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4293 0.9973 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3694 1.1405 -2.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2629 1.7612 0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 -2.8154 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 -0.5272 0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 1.0569 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 0.3694 0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 3.1484 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5453 1.5768 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9158 4.0408 0.7740 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5842 2.5434 0.0358 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3390 0.7118 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 5.5092 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8829 2.4887 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 -1.4996 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 -3.2315 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -3.5369 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 -1.2617 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 -4.7501 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 -5.0390 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 0.0722 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 -2.2893 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -0.6369 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -1.9734 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4612 -0.2125 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 0.6253 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2795 -0.6404 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3073 1.0348 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1256 0.6068 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6116 -0.2308 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8412 1.9311 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1926 0.5124 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 3.4755 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 3.2412 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 0.5573 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 1.7692 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1581 3.7697 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 2.2958 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3318 6.1364 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6249 5.6960 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 5.8346 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3190 1.4853 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6115 3.1941 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7201 2.7822 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 -2.7777 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -2.8935 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6330 -3.2274 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 -3.2992 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 -5.1039 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 -5.0725 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 -5.5749 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 -5.3950 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -3.3363 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -2.7582 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 0.9573 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -1.2890 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -0.6020 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 2.5716 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6275 2.5922 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6996 1.7546 -3.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2879 -0.5786 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8000 0.8777 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2033 0.9209 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 31 1 0 0 0 0
3 34 1 0 0 0 0
4 33 1 0 0 0 0
4 62 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 14 1 0 0 0 0
7 17 2 0 0 0 0
8 14 2 0 0 0 0
8 23 1 0 0 0 0
9 23 1 0 0 0 0
9 25 2 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 56 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 32 2 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
4.2 InChl
InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
4.3 InChlKey
RFSMUFRPPYDYRD-CALCHBBNSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C)C2=NC3=C(C=CC(=N3)C4=CC(=C(C=C4)OC)CO)C(=N2)N5CCOCC5
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(C=CC(=N3)C4=CC(=C(C=C4)OC)CO)C(=N2)N5CCOCC5
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
