3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.3732 5.2826 -0.0059 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1480 -3.8001 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3531 -0.5435 0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 -1.3728 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 0.0757 -0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 -0.6658 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9559 1.6860 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 3.2923 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6949 -2.4534 0.9872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1329 -1.2823 -0.3820 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1864 -1.7917 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 -3.3463 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 1.1398 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 -0.3236 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -1.5628 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4074 -2.6954 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 0.3762 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8494 0.7208 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 -1.9101 2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 -1.4252 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 0.9939 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 2.0038 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 1.3339 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0447 2.6669 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 3.6012 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 -3.0582 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 -2.0448 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3510 -2.3392 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4140 -0.9301 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 -2.8235 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 -4.2320 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 2.0860 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9670 1.3241 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 -1.6283 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 -2.5190 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 -2.1525 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 -3.0911 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6550 1.4551 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5828 0.6630 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 -1.2503 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 -1.3343 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 -2.7278 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2671 -0.7491 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 -1.2048 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 -2.4482 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 0.5806 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0910 2.9500 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 14 2 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 22 1 0 0 0 0
8 22 1 0 0 0 0
8 25 2 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 21 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-4-[7-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
4.2 InChl
InChI=1S/C17H22ClN5O2/c1-11-9-24-7-5-22(11)16-13-3-4-14(18)19-15(13)20-17(21-16)23-6-8-25-10-12(23)2/h3-4,11-12H,5-10H2,1-2H3/t11-,12-/m0/s1
4.3 InChlKey
KSIMNTLSPRRBQO-RYUDHWBXSA-N
4.4 Canonical SMILES
CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)Cl)N4CCOCC4C
4.5 lsomeric SMILES
C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)Cl)N4CCOC[C@@H]4C
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
