3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
-5.9043 -3.4994 2.5552 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 1.4360 -0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 0.8264 -1.7980 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6683 -1.0639 -1.0559 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8209 -0.6594 -0.9825 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1163 0.8819 -0.2562 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 1.9908 0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5325 -0.4143 -0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9260 0.8790 1.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 2.3815 1.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4819 -1.5329 1.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0222 -1.5941 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 1.1005 -2.3506 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1451 -3.0726 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4458 -2.4921 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0339 0.2202 -3.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 0.0959 -4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 0.0082 -2.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 -0.9738 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1261 2.5840 -2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 0.6622 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 1.2563 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 -0.2119 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7951 0.1042 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 1.2515 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8252 2.0570 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 -1.4173 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 2.6203 2.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0491 3.1466 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1595 3.3106 3.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2778 -2.7401 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6992 -0.8651 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 -3.4600 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1405 -2.8163 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7882 -0.9658 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2463 -3.6691 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9800 -3.4241 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4825 -2.4539 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7485 -2.7044 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 0.6689 -4.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -0.7800 -3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 0.9934 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 -0.7724 -4.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1831 0.3793 -2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 -1.0258 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0732 2.7751 -3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 3.2204 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 2.9341 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5638 0.0720 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 -1.5508 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 -1.1551 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 1.2054 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 2.5469 3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 3.5080 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 3.8672 4.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4234 -3.2202 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 0.1505 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8289 -4.4922 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 21 2 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
5 51 1 0 0 0 0
6 22 1 0 0 0 0
6 25 2 0 0 0 0
7 10 1 0 0 0 0
7 22 2 0 0 0 0
8 24 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 52 1 0 0 0 0
10 26 1 0 0 0 0
10 29 1 0 0 0 0
11 32 1 0 0 0 0
11 34 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 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]-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
4.3 InChlKey
LQVXSNNAFNGRAH-QHCPKHFHSA-N
4.4 Canonical SMILES
CC1(CCCN1C2=NN3C=CC=C3C(=N2)NC4=NNC(=C4)C5CC5)C(=O)NC6=CN=C(C=C6)F
4.5 lsomeric SMILES
C[C@]1(CCCN1C2=NN3C=CC=C3C(=N2)NC4=NNC(=C4)C5CC5)C(=O)NC6=CN=C(C=C6)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
