3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
1.6597 3.1259 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2588 0.7979 -0.1889 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4913 -3.2997 -2.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0117 2.2090 2.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8083 -2.3886 1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7928 2.4450 -0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6165 -4.3315 1.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0691 -1.1383 -0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2546 -2.2479 -1.1614 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -1.2515 -1.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 -0.0970 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0175 -0.2697 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8491 1.0576 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 -0.0813 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 0.9934 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -1.1453 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 0.9785 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9089 -0.1025 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4946 -0.1252 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 -2.3377 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 2.1351 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 -1.3329 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 -3.3166 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 -1.7014 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2297 -0.7931 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 -2.8570 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0210 -1.1670 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5059 0.4369 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 4.3184 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 -3.2660 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0564 -0.3632 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5408 1.2535 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3145 0.8542 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0797 5.2914 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6855 3.1116 -1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 4.6053 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1886 -0.5632 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7154 -0.3416 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8945 -0.8555 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6127 1.3627 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4442 1.8697 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1601 1.8187 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 -0.3794 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 -2.0761 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5914 -3.7454 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 -2.9073 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -4.1156 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 -3.5639 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 0.7565 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 4.0689 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 4.7660 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6567 -0.6787 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1178 1.4877 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1354 5.5340 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 4.8489 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 6.2164 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 2.9196 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5880 2.7810 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8559 4.8586 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0432 4.9513 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1010 5.1487 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 29 1 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 32 1 0 0 0 0
6 35 1 0 0 0 0
7 30 2 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
28 49 1 0 0 0 0
29 34 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 36 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 7-cyclopropyl-3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C26H25N3O7/c1-4-34-16-8-9-20-17(11-16)15(10-21(30)36-20)13-29-24(31)22-18(25(32)35-5-2)12-19(14-6-7-14)27-23(22)28(3)26(29)33/h8-12,14H,4-7,13H2,1-3H3
4.3 InChlKey
ADRRRPCFISANLS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC2=C(C=C1)OC(=O)C=C2CN3C(=O)C4=C(N=C(C=C4C(=O)OCC)C5CC5)N(C3=O)C
4.5 lsomeric SMILES
-
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
