3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-5.3250 -1.6651 1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 -0.6612 1.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 -1.1735 -0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 -1.4479 -0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 0.1959 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3673 1.0910 -0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 -0.8644 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 1.4769 -0.1141 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7873 2.3082 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 -0.9069 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6926 -1.8803 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0279 -0.4222 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -1.5250 -0.3586 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4645 -3.0399 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -3.5098 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 -2.3610 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 -0.5672 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2237 -0.7716 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0457 -1.2238 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 0.0762 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 0.6791 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 0.4349 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 1.3663 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 2.5107 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2042 3.8650 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 3.5150 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 4.5006 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6137 -0.9337 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 -2.2980 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4804 -2.5551 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0407 -0.1182 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5770 0.1316 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2996 -3.5816 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 -3.2396 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 -4.4611 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1963 -3.6285 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8018 -2.4674 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 -2.3360 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1830 -1.2604 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 0.2567 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 -0.7379 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6265 1.6255 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 -2.4565 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 2.4210 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7254 -1.4790 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 4.3476 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5113 3.5724 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 5.5612 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 45 1 0 0 0 0
2 19 2 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 20 1 0 0 0 0
5 23 2 0 0 0 0
6 9 1 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C18H21N7O2/c1-18(16(26)27)7-3-8-24(18)17-20-15(13-4-2-9-25(13)23-17)19-14-10-12(21-22-14)11-5-6-11/h2,4,9-11H,3,5-8H2,1H3,(H,26,27)(H2,19,20,21,22,23)/t18-/m0/s1
4.3 InChlKey
ABVVGJKUNYOPGP-SFHVURJKSA-N
4.4 Canonical SMILES
CC1(CCCN1C2=NN3C=CC=C3C(=N2)NC4=NNC(=C4)C5CC5)C(=O)O
4.5 lsomeric SMILES
C[C@]1(CCCN1C2=NN3C=CC=C3C(=N2)NC4=NNC(=C4)C5CC5)C(=O)O
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
