3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
-5.8373 3.0578 1.5548 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 0.0657 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0439 -1.1393 0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5126 -1.6979 0.6224 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 2.3364 -1.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 0.2704 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 1.2899 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 0.6335 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 -1.1465 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4422 1.0317 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 0.3937 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -0.9403 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 2.4932 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8354 0.8653 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 -1.2759 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 1.0399 2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6339 0.6651 -2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -2.0440 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 1.0513 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 3.4467 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 1.1805 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 -2.5060 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 1.9934 3.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1599 0.9804 -3.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -3.2741 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -2.0359 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 3.1967 3.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 1.2381 -3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 -3.5051 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6312 1.6335 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 1.1133 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8726 -3.3267 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 2.2576 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5929 1.7605 -2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 -4.3457 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 -2.7149 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0910 -4.0424 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 2.0638 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 2.7865 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 0.8094 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 -0.5244 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 0.1153 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 0.4071 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8927 -1.9091 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 4.3901 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4241 1.3768 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 -2.6827 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 1.8000 4.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 1.0082 -4.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 -4.0541 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 3.9407 3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 1.4786 -4.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 -4.4623 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 1.5973 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 0.6719 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 -3.5689 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 1.8349 -3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 -5.3741 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3806 -2.4253 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8345 -4.8203 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 12 2 0 0 0 0
4 26 1 0 0 0 0
4 36 2 0 0 0 0
5 33 2 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 13 2 0 0 0 0
7 16 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 15 2 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
12 26 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 21 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
16 23 2 0 0 0 0
16 42 1 0 0 0 0
17 24 2 0 0 0 0
17 43 1 0 0 0 0
18 25 2 0 0 0 0
18 44 1 0 0 0 0
19 30 2 0 0 0 0
19 31 1 0 0 0 0
20 27 2 0 0 0 0
20 45 1 0 0 0 0
21 28 2 0 0 0 0
21 46 1 0 0 0 0
22 29 2 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
26 32 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 33 1 0 0 0 0
30 54 1 0 0 0 0
31 34 2 0 0 0 0
31 55 1 0 0 0 0
32 35 1 0 0 0 0
32 56 1 0 0 0 0
34 57 1 0 0 0 0
35 37 2 0 0 0 0
35 58 1 0 0 0 0
36 37 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-bromo-4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)pyridine
4.2 InChl
InChI=1S/C32H23BrN4/c33-30-22-24(19-21-35-30)28-23-37(36-31(28)29-18-10-11-20-34-29)32(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H
4.3 InChlKey
ZMIHIYNGIPHKCL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(C(=N4)C5=CC=CC=N5)C6=CC(=NC=C6)Br
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
