3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-2.0188 6.2548 2.1769 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 1.5017 1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 -2.3530 0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 -2.0227 -0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3586 -2.2205 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 -1.5880 -0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 1.8100 -0.8821 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 1.3768 -0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6358 1.4451 0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 -0.1040 -0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0351 -4.5498 0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 0.9102 -1.0731 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2405 0.7993 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 -0.4916 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 -0.3730 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -1.7204 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 1.9395 -2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 1.3072 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 0.0451 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 3.2324 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 -2.4434 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 -0.7768 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 4.0412 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7243 -3.5552 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 3.7913 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 5.0391 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 -3.8069 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5281 -0.6421 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 -5.4330 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 -4.9949 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3934 4.5393 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 5.7872 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 5.5373 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6288 0.2104 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 -2.0245 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 -0.3194 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 -2.5544 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1010 -1.7018 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0813 0.6090 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1796 -4.0368 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8538 -2.4651 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0844 -0.6997 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 -0.5564 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -2.3306 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9731 -2.2084 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1586 1.7327 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 2.9657 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 1.9166 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 3.4478 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 3.5161 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 1.3009 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1111 1.7133 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1821 0.9135 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 3.0222 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0809 5.2444 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 -4.6251 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 -3.2030 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 -6.2914 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -5.4790 3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 4.3459 3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6508 6.5640 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4817 1.2882 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 -2.7341 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4061 0.7089 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 1.6072 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9206 0.2525 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0553 -4.3358 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3186 -4.5482 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2954 -4.3962 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8653 -2.8712 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9010 -1.5379 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2300 -3.1970 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 22 2 0 0 0 0
5 38 1 0 0 0 0
5 41 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 19 2 0 0 0 0
9 18 1 0 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 22 1 0 0 0 0
10 28 1 0 0 0 0
10 53 1 0 0 0 0
11 24 1 0 0 0 0
11 29 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
25 31 1 0 0 0 0
25 54 1 0 0 0 0
26 32 2 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 30 2 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
34 36 1 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
37 40 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S)-1-[(4-fluorophenyl)methyl]-3-N-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,6-dihydropyrazolo[4,3-c]pyridine-3,7-dicarboxamide
4.2 InChl
InChI=1S/C30H31FN6O4/c1-17-12-21(13-18(2)25(17)41-4)34-27(38)24-22-15-36(28(39)23-6-5-11-33-23)16-30(3,29(32)40)26(22)37(35-24)14-19-7-9-20(31)10-8-19/h5-13,33H,14-16H2,1-4H3,(H2,32,40)(H,34,38)/t30-/m0/s1
4.3 InChlKey
DUCNNEYLFOQFSW-PMERELPUSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1OC)C)NC(=O)C2=NN(C3=C2CN(CC3(C)C(=O)N)C(=O)C4=CC=CN4)CC5=CC=C(C=C5)F
4.5 lsomeric SMILES
CC1=CC(=CC(=C1OC)C)NC(=O)C2=NN(C3=C2CN(C[C@]3(C)C(=O)N)C(=O)C4=CC=CN4)CC5=CC=C(C=C5)F
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
