3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
3.8423 -1.6594 2.2730 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4265 -4.9255 -0.0615 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0837 0.1460 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 0.6961 -1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 0.7486 -1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2561 -0.7522 0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4977 -0.1023 -0.1405 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4571 2.6374 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 2.9556 1.6348 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 4.6309 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8537 0.2611 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3447 -0.7214 1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4312 0.0038 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9046 -1.0103 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3670 0.2721 -0.0881 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6353 -0.5283 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 0.1513 -0.5076 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7771 1.0552 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1550 1.3581 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1377 0.1133 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1240 -1.0472 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 0.6389 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0407 -1.5715 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5605 -0.5726 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 -0.1963 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3196 0.6364 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4258 0.5404 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9407 -1.9691 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0187 -1.3250 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 0.0172 -1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 0.8498 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6521 -3.1689 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7302 -2.5247 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 3.6382 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5469 -3.4466 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2129 4.1705 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4827 0.2424 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9160 1.2697 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3893 0.2509 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5855 -1.4940 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4137 -0.9228 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1537 0.8351 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2558 -0.9070 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8141 -2.0470 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7427 0.4611 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0528 -0.8682 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 2.1150 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 0.8781 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1262 1.5387 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 1.0996 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 -0.0797 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 1.6162 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1245 -1.5465 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5878 -1.3878 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7877 -2.5879 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3674 -1.4477 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4937 0.3306 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6073 -0.6342 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1995 -0.6213 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 0.9004 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1918 -0.6204 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 -0.2293 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 1.2877 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5106 -3.8890 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4265 -2.7266 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1690 3.5947 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 4.7376 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 35 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 34 1 0 0 0 0
9 36 2 0 0 0 0
10 34 2 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 30 1 0 0 0 0
25 59 1 0 0 0 0
26 31 2 0 0 0 0
26 60 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
29 33 2 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 35 2 0 0 0 0
32 64 1 0 0 0 0
33 35 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
36 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
4.2 InChl
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1
4.3 InChlKey
BLSQLHNBWJLIBQ-OZXSUGGESA-N
4.4 Canonical SMILES
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl
4.5 lsomeric SMILES
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)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
