3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
2.5713 4.3415 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2803 -2.7794 -0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 -0.2194 0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 1.9040 0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 -0.0747 0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 0.0963 -0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 -1.8978 1.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 2.1043 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 2.6528 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9470 0.1516 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 4.1487 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 -0.9181 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7484 -1.4835 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 0.5722 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 2.9636 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 0.7226 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 4.8255 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 -1.9426 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1632 -0.7978 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3706 1.3403 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 -2.1589 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 0.3854 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 -1.3211 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 1.4369 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1021 -1.8822 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -1.6879 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2028 -1.8204 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3027 -1.8958 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5538 -2.1609 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6538 -2.2362 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2793 -2.3689 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 4.4645 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 4.4383 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 2.8990 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5460 2.6442 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 5.9075 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7773 4.6467 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 -2.9119 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 2.1695 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7539 0.6410 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 -2.4932 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0338 -1.5316 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8720 -3.0591 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6415 0.4945 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 -1.7380 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 -1.7932 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0773 2.3443 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6487 -1.6593 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -1.7937 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 -1.1806 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4498 -2.6358 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -2.2637 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2189 -2.3976 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3313 -2.6337 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 25 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 14 2 0 0 0 0
5 14 1 0 0 0 0
5 16 2 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
6 40 1 0 0 0 0
7 25 1 0 0 0 0
7 50 1 0 0 0 0
7 51 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 20 2 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
12 19 2 0 0 0 0
13 18 2 0 0 0 0
13 21 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
4.2 InChl
InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
4.3 InChlKey
RDALZZCKQFLGJP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=CC=C2N1C3=NC4=C(COCC4)C(=N3)NCC5=CC=CC=C5)C(=O)N
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
