3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-8.5403 1.1842 -3.2210 F 0 0 0 0 0 0 0 0 0 0 0 0
10.0856 2.7510 -0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9496 0.0510 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 -2.0595 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6089 0.1548 0.5429 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 -2.2239 -0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9861 0.6934 1.6414 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 0.2589 -0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 -0.1850 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0524 -0.2914 2.5528 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -3.3851 -0.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 -2.0496 -0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2399 0.6819 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1504 1.6879 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5607 1.2595 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2645 -0.4725 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4215 2.2491 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2217 -0.9962 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 -0.0480 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 -0.7329 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7854 0.7742 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 -0.9195 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 -0.2468 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1822 -2.0753 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2160 0.4254 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1367 1.5437 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -0.4318 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9294 -0.8557 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3253 1.6396 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 1.4122 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 1.4428 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8475 -0.8612 2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0494 0.9893 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 -3.2311 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8680 1.3508 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0773 0.1147 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7144 0.8373 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9236 -0.3987 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7422 -0.0374 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 1.1995 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1553 2.1429 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3367 1.2175 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8344 -0.3657 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3780 1.7631 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5796 0.8600 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4821 -1.0025 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3418 -1.1820 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6849 1.7931 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0905 3.1011 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 -2.9445 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6628 1.6410 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7906 2.5501 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 1.1221 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0831 -1.2123 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 0.8235 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9345 2.4409 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3018 1.6382 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6799 1.8529 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 1.9221 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 2.1034 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6293 -1.7012 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 -4.1389 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0825 2.0398 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2289 -0.1750 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7239 -1.0800 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4010 -0.4370 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 28 2 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
8 53 1 0 0 0 0
9 20 1 0 0 0 0
9 28 1 0 0 0 0
9 55 1 0 0 0 0
10 32 2 0 0 0 0
11 34 2 0 0 0 0
12 22 2 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 24 2 0 0 0 0
21 23 2 0 0 0 0
21 29 1 0 0 0 0
23 27 1 0 0 0 0
23 32 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 31 1 0 0 0 0
26 33 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 54 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 62 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 38 2 0 0 0 0
36 64 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
4.2 InChl
InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
4.3 InChlKey
LUJZZYWHBDHDQX-QFIPXVFZSA-N
4.4 Canonical SMILES
CC1=C2C(=NC=NN2C=C1NC(=O)OCC3COCCN3)NC4=CC5=C(C=C4)N(N=C5)CC6=CC(=CC=C6)F
4.5 lsomeric SMILES
CC1=C2C(=NC=NN2C=C1NC(=O)OC[C@@H]3COCCN3)NC4=CC5=C(C=C4)N(N=C5)CC6=CC(=CC=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
