3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-3.7381 -1.0210 -1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0045 1.6101 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 -1.2516 0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5054 -2.2627 -2.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6813 3.5249 -0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8896 2.0617 -0.5797 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 1.5048 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2626 0.7155 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5989 0.0034 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4128 0.1147 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2593 -0.3357 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3525 -1.2389 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9095 -0.7934 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 0.5405 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2146 -0.0472 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 -1.4212 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 0.1337 0.9851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4127 1.5176 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 0.8484 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -0.0634 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 0.2948 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 1.2605 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8913 0.6039 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 1.8730 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 -0.8039 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 2.4349 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 2.9768 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 -2.0533 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9094 -0.4258 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6310 -1.1025 2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4182 -2.9286 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7999 -1.3012 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0543 -2.5526 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 -2.4163 2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4580 1.7676 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7254 0.6954 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4347 -0.9179 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2600 0.6379 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4720 0.5884 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2201 -0.8336 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3933 -2.2605 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7556 -1.2745 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3663 0.0002 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 2.0287 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3238 -0.1859 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8774 0.6088 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 -0.3922 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6384 1.7819 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6317 2.6326 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 2.4515 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 3.4741 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 3.7594 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0378 -2.3586 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7252 0.5295 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -0.3243 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 -0.8301 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 -3.9031 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 -1.0109 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7467 -3.2347 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 -3.2144 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 -2.7170 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 -2.3384 3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 16 2 0 0 0 0
5 26 2 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
17 43 1 0 0 0 0
18 24 2 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 49 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 32 2 0 0 0 0
29 54 1 0 0 0 0
30 34 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethoxy-3-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one
4.2 InChl
InChI=1S/C27H28N2O5/c1-3-32-25-22(29(2)27(31)28-24(25)17-9-5-4-6-10-17)16-33-18-13-14-20-19-11-7-8-12-21(19)26(30)34-23(20)15-18/h4-6,9-10,13-15,24H,3,7-8,11-12,16H2,1-2H3,(H,28,31)
4.3 InChlKey
NFBSJWPTDYNXLT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(N(C(=O)NC1C2=CC=CC=C2)C)COC3=CC4=C(C=C3)C5=C(CCCC5)C(=O)O4
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
