3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 0 0 0 0 0 0999 V2000
0.7418 -1.6611 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 0.7433 0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2734 1.1967 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0774 0.8779 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6229 -0.6972 -1.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6979 0.1670 -1.5011 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 -0.1002 -0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0228 1.6997 -0.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6511 1.4585 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2058 0.7441 2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3853 1.6706 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0065 -1.1363 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0371 -2.4417 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1299 -1.4349 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9688 -0.0923 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7714 -0.3355 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4610 1.0228 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6125 -0.3136 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5051 -0.9637 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1124 1.7537 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 1.1495 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 -0.2284 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4621 -2.3066 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 -0.8357 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 0.1591 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 -2.9139 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3322 2.4146 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 -2.1785 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 0.4821 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 -0.5367 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 2.6366 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0273 2.2823 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2853 1.0727 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4089 -0.3138 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3646 1.2257 2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2584 2.6220 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2393 -1.1645 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2766 -3.3350 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3466 -2.6061 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1638 -0.9222 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1031 -1.6526 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1030 1.8342 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 -1.2068 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0076 2.7820 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 0.8173 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3738 -2.8934 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 -0.8419 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -3.9595 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 3.2391 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 -2.7196 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 0.8711 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 3.6059 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 2 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 20 2 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
7 51 1 0 0 0 0
8 29 2 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-cyclopropylimidazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)
4.3 InChlKey
ZGCMQKWOUIMBEP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=CN(C=N2)C3=CC(=NC=C3)C(=O)NC4=CC=CC(=C4)C5=NN=CN5C6CC6
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
