3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-7.0333 0.3804 0.6623 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4281 0.6255 0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 -1.4097 -0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 -0.5697 -0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 -0.2900 -0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1418 -1.5207 -0.4912 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 1.9774 0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9196 0.5785 -0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5264 0.0537 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4335 -1.7453 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1528 -2.3710 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 -1.3041 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 0.6858 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 1.5321 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -0.5248 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 -0.1203 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7446 0.7534 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6103 -0.7955 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 0.7241 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8125 2.0959 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7555 0.7089 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9779 -0.3975 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9766 -0.6261 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 0.8935 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7192 0.2183 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6404 -1.3496 2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 1.7967 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 1.1260 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 -2.5008 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 -1.3986 -2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3866 -2.8949 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 -3.1058 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 1.0443 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1226 1.8829 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 2.4108 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2399 2.6941 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 2.3027 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 -1.4503 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2512 1.2428 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 2.1490 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 2.9203 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7954 2.2677 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9575 -0.2910 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4223 1.3264 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7268 1.0936 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -0.5410 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1896 -1.3608 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8433 -0.1860 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9232 -0.6439 3.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 -2.1063 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5382 -1.8663 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2413 2.4275 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5156 2.4660 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5269 1.2069 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 15 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 24 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (4S)-3-amino-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
4.2 InChl
InChI=1S/C20H27FN4O2/c1-11-9-14(10-12(2)17(11)21)25-18(22)16-13(3)24(8-7-15(16)23-25)19(26)27-20(4,5)6/h9-10,13H,7-8,22H2,1-6H3/t13-/m0/s1
4.3 InChlKey
JPVNBRWFGNCDLO-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1C2=C(N(N=C2CCN1C(=O)OC(C)(C)C)C3=CC(=C(C(=C3)C)F)C)N
4.5 lsomeric SMILES
C[C@H]1C2=C(N(N=C2CCN1C(=O)OC(C)(C)C)C3=CC(=C(C(=C3)C)F)C)N
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
