3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 0 0 0 0 0 0999 V2000
1.7851 -2.8468 -0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -0.9724 1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 0.4280 -0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1551 -0.8227 -2.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 -0.6142 2.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6288 -3.3898 -1.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1032 -1.5148 -1.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2511 0.7039 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 1.5108 -1.0261 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 -1.7315 0.6896 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 -2.1974 -0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 -2.1892 -1.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 -0.1164 0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 -1.8818 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 2.6479 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2725 2.5586 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 3.9497 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -2.8998 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 -1.9567 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7091 -3.9924 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2613 -3.0491 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 -4.0670 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -0.7185 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 2.4088 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3006 4.0471 -2.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 2.6256 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4599 5.1013 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 2.3262 3.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 5.2961 -3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 2.5431 3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 6.3502 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 2.3932 3.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 6.4476 -2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 -2.2288 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 -1.1010 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 -1.1362 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 -2.2908 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0793 -1.5799 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2954 -0.2737 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2547 -1.0296 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5056 -1.3504 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1295 -0.7532 3.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5572 -4.3258 -1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8664 -2.0985 -3.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9809 1.7900 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4446 -4.7901 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 -3.1141 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 -4.9176 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 2.3551 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 3.1661 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 2.7398 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 5.0810 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 2.2185 3.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 5.3725 -4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 2.5945 3.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 7.2472 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 2.3303 5.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5949 7.4201 -2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1778 -0.5456 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4042 -1.4508 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3111 -0.1885 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 -1.8043 3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2257 -0.3638 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8109 -5.1370 -2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 -4.7583 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 -3.8633 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7692 -1.9658 -3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 -1.5965 -3.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6750 -3.1731 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8294 2.4791 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0852 2.3362 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8828 1.4433 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 34 1 0 0 0 0
2 19 1 0 0 0 0
2 35 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 36 1 0 0 0 0
5 42 1 0 0 0 0
6 37 1 0 0 0 0
6 43 1 0 0 0 0
7 38 1 0 0 0 0
7 44 1 0 0 0 0
8 39 1 0 0 0 0
8 45 1 0 0 0 0
9 15 2 0 0 0 0
10 34 1 0 0 0 0
10 36 2 0 0 0 0
11 35 1 0 0 0 0
11 37 2 0 0 0 0
12 34 2 0 0 0 0
12 38 1 0 0 0 0
13 35 2 0 0 0 0
13 39 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 24 2 0 0 0 0
16 26 1 0 0 0 0
17 25 2 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
27 52 1 0 0 0 0
28 32 2 0 0 0 0
28 53 1 0 0 0 0
29 33 2 0 0 0 0
29 54 1 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
38 40 2 0 0 0 0
39 41 2 0 0 0 0
40 59 1 0 0 0 0
41 60 1 0 0 0 0
42 61 1 0 0 0 0
42 62 1 0 0 0 0
42 63 1 0 0 0 0
43 64 1 0 0 0 0
43 65 1 0 0 0 0
43 66 1 0 0 0 0
44 67 1 0 0 0 0
44 68 1 0 0 0 0
44 69 1 0 0 0 0
45 70 1 0 0 0 0
45 71 1 0 0 0 0
45 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(benzhydrylideneamino) 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
4.2 InChl
InChI=1S/C32H27N5O8/c1-39-24-18-25(40-2)34-31(33-24)43-22-16-11-17-23(44-32-35-26(41-3)19-27(36-32)42-4)28(22)30(38)45-37-29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3
4.3 InChlKey
OVXMBIVWNJDDSM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)ON=C(C4=CC=CC=C4)C5=CC=CC=C5)OC
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
