3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
-8.0916 -3.3501 2.5047 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 2.0147 0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 1.4951 -0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8081 1.5476 0.5497 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9236 3.4687 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 0.7659 -1.7098 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 1.5069 0.5289 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3575 -0.0215 -2.5204 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 2.8046 0.8229 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2722 -4.1132 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3064 -3.9658 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7446 0.9370 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 2.8195 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 1.2452 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 2.0184 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4986 2.2584 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9654 1.2448 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 1.2173 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 0.4935 -1.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5732 0.7609 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 -0.1374 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7562 -0.6393 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5847 -0.5624 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5854 0.4229 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 0.5343 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 1.2526 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8244 1.8394 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 3.6852 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1293 -2.0219 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 -1.8487 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6320 -0.2181 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 -2.9784 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2139 -2.6863 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 -2.7906 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1412 -1.1600 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6028 -2.4462 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0339 -5.3928 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 0.0122 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 0.7848 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 3.7076 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 3.1654 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 0.3881 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 2.1260 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8738 2.6875 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0304 1.1813 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -0.7421 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6565 0.4776 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8585 0.1514 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7610 1.4667 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4375 2.5452 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7368 2.3405 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8914 1.6975 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3654 -0.1585 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 -0.9357 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5530 4.7291 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2287 -2.1367 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0850 0.7662 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 -2.9489 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9444 -2.2995 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1361 -3.7919 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9556 -0.8927 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9156 -5.6577 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8597 -6.1315 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1577 -5.3250 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 16 2 0 0 0 0
5 28 1 0 0 0 0
6 17 2 0 0 0 0
6 25 1 0 0 0 0
7 17 1 0 0 0 0
7 26 2 0 0 0 0
8 19 1 0 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 37 1 0 0 0 0
11 33 2 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 29 1 0 0 0 0
23 30 2 0 0 0 0
23 31 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 56 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 60 1 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
4.2 InChl
InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1
4.3 InChlKey
DWYRIWUZIJHQKQ-SANMLTNESA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)F)(C2=CN=C(N=C2)N3CCN(CC3)C4=NC=NN5C4=CC(=C5)C6=CN(N=C6)C)N
4.5 lsomeric SMILES
C[C@](C1=CC=C(C=C1)F)(C2=CN=C(N=C2)N3CCN(CC3)C4=NC=NN5C4=CC(=C5)C6=CN(N=C6)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
