3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 90 0 1 0 0 0 0 0999 V2000
-6.3201 -2.0107 1.3771 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.3286 -3.9641 1.6296 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2920 0.0784 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1539 1.3109 -0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -0.8226 -1.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5809 -1.2106 -1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 -0.4359 -0.8361 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1663 -0.2364 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5525 2.6786 1.0634 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 2.5586 0.9793 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6457 0.1507 0.6273 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8996 4.7000 0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8440 -0.0403 0.5699 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5500 0.7890 1.6105 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5966 0.5566 0.2099 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2418 0.2490 -1.5953 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0806 1.4818 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 0.1196 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -0.8862 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6531 -0.4594 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1986 -0.1176 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4167 1.4926 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5119 -0.6020 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 0.3885 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 -0.5320 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5342 -0.1398 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0111 -1.7906 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8836 -0.4533 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 -1.5527 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 0.3914 -1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -0.7266 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 0.6479 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4354 -0.8307 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 -1.6499 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 0.2941 -2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8820 -2.8304 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7545 -1.4931 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2752 0.0538 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9490 3.9543 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3739 0.7444 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8059 -0.7340 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2536 -2.6818 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 3.8088 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6691 -0.4648 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2022 -0.3860 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2579 0.8634 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9934 0.8585 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8562 -1.1194 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7118 -0.6371 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5503 2.4119 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4760 1.5442 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 -0.1134 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 1.2112 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 -0.7267 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1280 -1.9606 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 -1.5364 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 0.0220 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 0.9421 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -0.5250 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9147 1.0140 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3674 1.9219 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 1.2262 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7843 0.5912 -3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3036 0.4657 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3115 -2.2967 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 1.2033 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 1.2105 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 -1.4645 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 -2.4483 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 1.0179 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4931 -3.7582 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8212 -1.3623 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9810 4.2749 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6826 1.3730 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4369 -1.3018 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8366 4.0784 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1783 -1.0601 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6849 1.4591 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0104 0.5926 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5147 1.3819 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0677 1.5652 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8693 -1.4405 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2799 -2.0108 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9259 -0.4866 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 42 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 44 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 39 1 0 0 0 0
10 43 2 0 0 0 0
11 38 1 0 0 0 0
11 44 1 0 0 0 0
11 46 1 0 0 0 0
12 39 2 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 2 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 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 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 27 2 0 0 0 0
23 28 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 36 1 0 0 0 0
28 37 2 0 0 0 0
28 64 1 0 0 0 0
29 34 1 0 0 0 0
29 65 1 0 0 0 0
30 35 2 0 0 0 0
30 66 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 40 1 0 0 0 0
32 67 1 0 0 0 0
33 41 2 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
36 42 2 0 0 0 0
36 71 1 0 0 0 0
37 42 1 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
43 76 1 0 0 0 0
45 47 1 0 0 0 0
45 48 1 0 0 0 0
45 77 1 0 0 0 0
46 78 1 0 0 0 0
47 79 1 0 0 0 0
47 80 1 0 0 0 0
47 81 1 0 0 0 0
48 82 1 0 0 0 0
48 83 1 0 0 0 0
48 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C34H36Cl2N8O4/c1-24(2)44-33(45)43(23-39-44)28-6-4-26(5-7-28)40-13-15-41(16-14-40)27-8-10-29(11-9-27)46-18-30-19-47-34(48-30,20-42-22-37-21-38-42)31-12-3-25(35)17-32(31)36/h3-12,17,21-24,30H,13-16,18-20H2,1-2H3/t30-,34-/m1/s1
4.3 InChlKey
YPJNBOZLRNFTJN-KAODMTDESA-N
4.4 Canonical SMILES
CC(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)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
