3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
3.7422 -4.8211 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2809 4.0651 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6567 0.9985 1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 -2.4123 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 2.1152 0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 -0.1455 0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 1.5368 -0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 0.9712 -0.4745 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5227 -0.9663 1.5112 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1466 -2.9481 0.9864 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8580 1.8280 0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6822 -2.8997 -1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2685 -4.4732 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 -1.0665 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 3.5376 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6058 2.6817 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8039 -4.4152 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 1.1204 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 4.2849 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 -2.6629 2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -0.7534 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3685 2.1072 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 0.6026 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -1.7278 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -1.3383 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 0.0155 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 0.5153 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 0.1527 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 1.3617 -1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 0.6368 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9207 1.8458 -2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9225 1.4833 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6723 0.2597 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4856 -1.4898 2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1487 -2.5035 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0775 0.7811 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 -2.4585 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9323 -2.6062 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 -4.8678 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 -4.9785 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 3.6990 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2017 3.9508 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3637 2.3609 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6887 2.5768 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8363 -4.8969 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 -4.7656 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7036 5.3607 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 3.9749 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4928 -3.0422 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 -1.5879 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 -3.1310 3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 3.1593 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 1.5086 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4294 1.8485 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 -2.7901 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 -2.0815 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 -0.4768 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 1.6526 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 2.5034 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9278 1.8677 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7531 -1.5817 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9574 -2.1114 3.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2082 -2.0977 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0048 -0.6746 2.9633 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 33 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 14 2 0 0 0 0
6 18 1 0 0 0 0
7 18 2 0 0 0 0
7 23 1 0 0 0 0
8 23 1 0 0 0 0
8 26 2 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 61 1 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 25 2 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 27 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 31 2 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
4.2 InChl
InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1
4.3 InChlKey
JUSFANSTBFGBAF-IRXDYDNUSA-N
4.4 Canonical SMILES
CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=CC=C4)C(=O)NC)N5CCOCC5C
4.5 lsomeric SMILES
C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=CC=C4)C(=O)NC)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
