3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 92 0 1 0 0 0 0 0999 V2000
-10.9908 0.8872 -1.4563 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.6841 -1.2965 3.4135 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.6738 0.6507 -0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4756 1.4740 -1.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 2.1831 0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1517 0.8167 1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9785 0.4154 -1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9270 0.9794 0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 0.3567 0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2898 -2.0726 -1.3713 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9987 -2.1945 -1.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1738 -0.8502 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1999 -4.0566 -0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3683 -0.8802 0.1625 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0469 -1.9311 -0.6434 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9730 0.3265 -1.0558 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5788 2.0733 -0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3721 2.3751 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 0.9975 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 0.6346 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 0.0406 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 0.9986 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7971 -0.8245 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9345 -0.0709 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1304 2.5064 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4311 1.2803 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 0.0553 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3078 0.1490 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4118 -0.6702 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2320 0.6960 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 2.1668 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 1.8851 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5318 -1.0378 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0132 0.8467 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5923 0.9986 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 2.4691 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1583 -0.2300 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2622 -1.0489 2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9968 -3.1834 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8133 -0.5482 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8923 -1.3394 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3738 0.5450 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6355 -0.8289 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9964 -3.4116 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2137 -0.1731 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7063 -0.5404 0.5687 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7584 -1.8637 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6065 -1.7614 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2403 0.4720 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1613 1.5343 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0648 2.4871 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8203 2.1397 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7256 3.4083 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 2.0181 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 0.6878 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 -0.4404 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 1.1749 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -0.9932 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 0.1279 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 2.0867 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 0.6804 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7315 -1.1046 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0532 -0.5935 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6643 1.9758 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0665 3.5879 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3475 -0.8513 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -0.0100 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 2.6550 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 -1.6827 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7041 1.7138 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 0.5381 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 3.1884 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2297 -0.0593 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8409 -1.5139 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0554 -3.3002 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1773 -2.2017 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0220 1.2076 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 -3.8419 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6470 -0.0584 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1674 -2.5721 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1967 -2.5204 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6034 -1.4885 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7382 -2.2211 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6388 2.1168 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4643 2.2067 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0525 1.0670 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 43 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 45 2 0 0 0 0
7 49 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 39 1 0 0 0 0
11 44 2 0 0 0 0
12 40 1 0 0 0 0
12 45 1 0 0 0 0
12 47 1 0 0 0 0
13 39 2 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 2 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 33 2 0 0 0 0
27 34 1 0 0 0 0
28 37 1 0 0 0 0
29 38 2 0 0 0 0
29 66 1 0 0 0 0
30 35 1 0 0 0 0
30 67 1 0 0 0 0
31 36 2 0 0 0 0
31 68 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 41 1 0 0 0 0
33 69 1 0 0 0 0
34 42 2 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
37 43 2 0 0 0 0
37 73 1 0 0 0 0
38 43 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
44 78 1 0 0 0 0
46 48 1 0 0 0 0
46 49 1 0 0 0 0
46 79 1 0 0 0 0
47 80 1 0 0 0 0
48 81 1 0 0 0 0
48 82 1 0 0 0 0
48 83 1 0 0 0 0
49 50 1 0 0 0 0
50 84 1 0 0 0 0
50 85 1 0 0 0 0
50 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-oxobutan-2-yl)-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3/t24?,31-,35-/m0/s1
4.3 InChlKey
GZEZATDDANETAV-QQPVTLCMSA-N
4.4 Canonical SMILES
CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
4.5 lsomeric SMILES
CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)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
