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
-4.3898 4.4489 -0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7233 -4.6001 0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4589 -0.4750 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7693 -0.6903 -2.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 2.2867 -0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 -2.3615 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -0.0439 -0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9462 -1.4288 0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1785 -0.5108 0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7751 2.6606 0.8172 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5099 -2.3043 -0.3445 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8728 2.7434 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 4.1503 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 1.0218 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -3.7070 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 -3.2894 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 4.2199 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -1.2233 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3836 -4.6026 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 2.4467 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7051 0.9300 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7044 -2.6278 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 -0.3533 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1347 2.0533 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 0.5863 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 1.8814 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 0.3097 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0046 -0.4541 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 0.8067 1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3718 -0.7210 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1225 -0.2239 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5062 0.5398 1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0154 -1.5403 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1483 0.0719 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6668 2.0642 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9340 -1.3113 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6810 2.1625 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 2.5898 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 4.4094 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 4.7967 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 -3.7057 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 -4.1164 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 -2.9581 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3307 -3.3545 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 4.8444 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 4.5306 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0159 -5.6330 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 -4.2817 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4426 2.9826 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2006 1.3862 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1525 2.7981 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3789 -3.6423 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1330 -1.9327 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7602 -2.5387 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2559 3.0659 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 2.7416 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 -0.8385 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 1.3994 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0240 0.9574 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6799 -2.2954 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 -2.0680 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1785 -1.2564 -3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1983 -0.2255 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7811 -0.3468 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1275 1.1670 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 19 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 12 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 14 2 0 0 0 0
7 18 1 0 0 0 0
8 18 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 13 1 0 0 0 0
10 20 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 22 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 39 1 0 0 0 0
13 40 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 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-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
4.2 InChl
InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
4.3 InChlKey
KVLFRAWTRWDEDF-IRXDYDNUSA-N
4.4 Canonical SMILES
CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOCC5C
4.5 lsomeric SMILES
C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)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
