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
6.7273 -1.5550 -1.1808 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5817 1.3817 3.2477 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 -0.7942 -0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 -1.9731 -1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1241 -1.9250 0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7783 0.8855 -1.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 1.6758 -1.6873 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1794 -0.3183 0.3367 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8540 0.6047 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 3.3573 -1.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -0.6800 -0.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2246 -2.1987 -0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9952 -2.7798 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 0.2907 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 -0.1770 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -2.5137 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1036 -0.5275 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 0.6556 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 2.7500 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 2.0884 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9783 -0.0454 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1538 1.1375 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1720 -1.5318 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9007 -0.7074 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5035 0.7870 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0389 0.2823 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 -0.7265 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3098 3.7756 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6537 -0.4540 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 -2.2068 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 -0.0512 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -1.8042 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9158 0.2669 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1884 0.6687 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1990 0.9478 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9664 1.4142 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6679 -2.4893 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 -3.8316 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 -2.6627 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 -0.0091 -2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 0.3955 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 -3.5976 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 -2.0996 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 0.9425 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 2.6954 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1770 1.4295 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0313 -0.3177 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 1.7842 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3157 -1.7150 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2480 -0.7094 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6761 -0.1096 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6266 1.2352 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 4.7937 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 0.0793 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 -3.0716 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 0.8090 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9781 -2.3786 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 0.3349 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7183 1.0496 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5247 2.3313 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9829 0.6318 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0004 1.6312 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 35 2 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
8 33 1 0 0 0 0
9 26 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 20 2 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 28 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2,3-dihydropyrazin-1-yl]ethanone
4.2 InChl
InChI=1S/C26H26Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-10,12,14,18,23H,11,13,15-17H2,1H3/t23-,26-/m0/s1
4.3 InChlKey
GHVFISLXKPKRQU-OZXSUGGESA-N
4.4 Canonical SMILES
CC(=O)N1CCN(C=C1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
4.5 lsomeric SMILES
CC(=O)N1CCN(C=C1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
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
