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
-6.5254 -1.7467 -1.6377 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.5805 -3.4460 -2.3610 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5057 0.1500 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3570 1.3719 0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4627 -1.0299 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6186 1.0866 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 -0.7866 1.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 -0.6581 0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5853 2.8191 -0.8402 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4016 -0.4097 -0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0572 3.9226 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4386 0.0460 -0.8448 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7737 3.9487 -0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5740 -0.8327 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7691 0.7239 -0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5260 0.1565 1.5740 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3298 1.3911 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 -1.9795 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7604 0.4737 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2471 -1.8695 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 0.4860 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4910 1.7814 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7047 -0.3456 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1170 0.1812 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3438 -0.8485 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 -0.5963 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2194 -1.4873 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0790 -0.1631 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 0.0228 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 -1.7804 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1052 -0.9700 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1116 -1.3429 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 0.2124 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3455 -0.0380 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 -1.8412 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0210 -0.4720 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4919 -1.2808 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1698 0.2746 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1084 -2.4466 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9681 -1.1225 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 2.8424 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5337 0.5997 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4828 -2.2641 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0824 0.3381 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4805 1.4029 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9219 4.5732 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3571 -1.0616 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2846 -0.5192 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7733 2.5338 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0517 -0.7534 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7773 1.3538 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 2.3121 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 -2.8788 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -2.1051 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 1.3254 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 0.6104 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 -1.8500 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 -2.7676 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7545 0.4557 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 1.4318 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0191 1.3474 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4100 2.2899 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1403 0.2760 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6008 1.0472 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4863 0.7220 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 0.7455 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -2.4624 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7319 -1.9704 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 0.7938 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7854 0.6360 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 -2.5662 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1066 -1.8786 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4980 0.9208 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7317 -3.3375 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0366 -0.9657 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6374 2.0526 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1234 1.2732 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2869 1.8285 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9549 0.7462 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9314 5.5320 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1018 -1.7355 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7334 -1.2234 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6096 -1.0886 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0871 -0.1119 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 2.1542 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5012 3.1254 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2670 3.2028 -0.6627 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 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 11 1 0 0 0 0
9 22 1 0 0 0 0
9 41 1 0 0 0 0
10 36 1 0 0 0 0
10 44 1 0 0 0 0
10 47 1 0 0 0 0
11 46 2 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 44 1 0 0 0 0
13 41 2 0 0 0 0
13 46 1 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 37 1 0 0 0 0
32 68 1 0 0 0 0
33 38 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 37 2 0 0 0 0
36 38 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 45 1 0 0 0 0
42 48 1 0 0 0 0
42 77 1 0 0 0 0
45 49 1 0 0 0 0
45 78 1 0 0 0 0
45 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-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-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)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
4.3 InChlKey
VHVPQPYKVGDNFY-ZPGVKDDISA-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=NC=N6)C7=C(C=C(C=C7)Cl)Cl
4.5 lsomeric SMILES
CCC(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
