3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 94 0 1 0 0 0 0 0999 V2000
-6.8138 -1.7424 -1.6321 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.8747 -3.4278 -2.3471 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7866 0.1574 0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6335 1.3861 0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7454 -1.0258 1.7807 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8435 0.5577 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3382 1.0424 -1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -0.8001 1.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5997 -0.6808 0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8593 2.8250 -0.8424 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1186 -0.4501 -0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1562 -0.0017 -0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3273 3.9309 -0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0439 3.9500 -0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2901 -0.8790 0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0488 0.7343 -0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8054 0.1664 1.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6052 1.4040 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5130 -1.9959 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 0.4583 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -1.8893 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 0.4654 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7687 1.7892 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9881 -0.3333 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3957 0.1879 2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6266 -0.8576 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 -0.6234 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5068 -1.4775 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3617 -0.1465 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2440 0.0170 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 -1.7885 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 -0.9702 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5080 0.1820 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8273 -1.3711 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 -0.0393 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7706 -1.8449 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7380 -0.5080 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8883 0.2398 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 -1.3134 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2521 0.5474 -1.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3992 -2.4350 -1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2541 -1.1040 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 2.8442 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7729 -2.2482 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1970 1.3780 -0.7271 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8007 0.2940 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9814 -0.5770 -2.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0730 -1.1037 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1898 4.5786 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4751 2.4986 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3335 -0.7414 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0517 1.3696 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0217 2.3231 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 -2.8931 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4937 -2.1233 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 1.3113 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 0.5960 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 -1.8681 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4919 -2.7897 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 0.4340 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 1.4098 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6864 2.2998 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2990 1.3522 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4175 0.2846 3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8774 1.0515 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7658 0.7407 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6753 0.7392 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -2.4731 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 0.7642 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 -1.9960 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0619 0.6373 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 -2.5690 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 0.8837 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8213 -1.9119 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8340 1.2181 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0257 -3.3279 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3220 -0.9439 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9142 2.0519 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9806 1.8136 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7934 -0.1761 -2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2948 -1.1193 -3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4119 -1.3063 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8165 -1.7753 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1959 5.5382 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9262 3.1436 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1963 3.1169 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7789 2.1070 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4582 1.1209 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 44 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 1 0 0 0 0
6 88 1 0 0 0 0
7 46 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 13 1 0 0 0 0
10 23 1 0 0 0 0
10 43 1 0 0 0 0
11 37 1 0 0 0 0
11 46 1 0 0 0 0
11 48 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 46 1 0 0 0 0
13 49 2 0 0 0 0
14 43 2 0 0 0 0
14 49 1 0 0 0 0
15 48 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 41 1 0 0 0 0
29 42 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 38 1 0 0 0 0
33 69 1 0 0 0 0
34 39 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 38 2 0 0 0 0
37 39 1 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
40 45 1 0 0 0 0
40 47 1 0 0 0 0
40 75 1 0 0 0 0
41 44 2 0 0 0 0
41 76 1 0 0 0 0
42 44 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
45 50 1 0 0 0 0
45 79 1 0 0 0 0
47 80 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
48 83 1 0 0 0 0
49 84 1 0 0 0 0
50 85 1 0 0 0 0
50 86 1 0 0 0 0
50 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C35H38Cl2N8O5/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/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3
4.3 InChlKey
ISJVOEOJQLKSJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(C)O)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
-
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
