3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 93 0 1 0 0 0 0 0999 V2000
-6.5303 -1.7537 -1.6338 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.5855 -3.4548 -2.3524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5107 0.1485 0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3620 1.3729 0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 -1.0265 1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6139 1.0775 -1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 -0.7860 1.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8775 -0.6589 0.6371 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5899 2.8146 -0.8504 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3966 -0.4133 -0.1271 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4337 0.0401 -0.8445 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 3.9264 -0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8385 4.6638 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5690 -0.8354 0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7740 0.7213 -0.2522 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5311 0.1594 1.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3348 1.3951 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 -1.9800 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 0.4748 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 -1.8686 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 0.4844 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4957 1.7755 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7096 -0.3498 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1222 0.1858 2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 -0.8472 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2553 -0.5977 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2243 -1.4934 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0839 -0.1667 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 0.0269 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 -1.7812 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1105 -0.9672 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1064 -1.3419 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 0.2078 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3507 -0.0332 2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 -1.8413 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0160 -0.4749 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 2.8219 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9260 3.9811 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1134 -2.4542 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9730 -1.1275 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4867 -1.2805 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1650 0.2693 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4877 -2.2711 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5289 0.5913 -1.5975 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0776 0.3316 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4757 1.3973 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3520 -1.0631 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2799 -0.5298 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7686 2.5305 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0569 -0.7494 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7830 1.3598 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7529 2.3152 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 -2.8779 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 -2.1090 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 1.3256 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 0.6147 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -1.8458 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 -2.7678 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7497 0.4508 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 1.4306 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0282 1.3403 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4155 2.2849 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 0.2838 3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6058 1.0503 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4912 0.7199 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 0.7514 2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 -2.4654 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7266 -1.9667 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 0.7873 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 0.6431 3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0777 -2.5679 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6521 2.0237 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9434 4.2753 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7366 -3.3467 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0416 -0.9703 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1013 -1.8763 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4932 0.9131 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1188 1.2626 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2822 1.8209 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9499 0.7428 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0965 -1.7345 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7284 -1.2317 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6049 -1.1012 -2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0825 -0.1246 -2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0283 2.1532 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4963 3.1238 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2624 3.1974 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 43 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 45 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 22 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 36 1 0 0 0 0
10 45 1 0 0 0 0
10 47 1 0 0 0 0
11 14 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 37 2 0 0 0 0
13 38 2 0 0 0 0
14 47 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 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 63 1 0 0 0 0
24 64 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 39 1 0 0 0 0
28 40 2 0 0 0 0
28 65 1 0 0 0 0
29 34 1 0 0 0 0
29 66 1 0 0 0 0
30 35 2 0 0 0 0
30 67 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 41 1 0 0 0 0
32 68 1 0 0 0 0
33 42 2 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
36 41 2 0 0 0 0
36 42 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
39 43 2 0 0 0 0
39 74 1 0 0 0 0
40 43 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
44 46 1 0 0 0 0
44 48 1 0 0 0 0
44 78 1 0 0 0 0
46 49 1 0 0 0 0
46 79 1 0 0 0 0
46 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
49 85 1 0 0 0 0
49 86 1 0 0 0 0
49 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)42-14-16-43(17-15-42)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-41-22-38-39-23-41)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
4.3 InChlKey
VRJGLVXBWFZNCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NN=C6)C7=C(C=C(C=C7)Cl)Cl
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
