3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-3.6007 0.2491 -1.9612 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4577 -0.5689 -0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 0.6637 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1040 -0.0502 0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3312 0.0293 -0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -2.1063 0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3396 0.9213 0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 -3.1369 0.7329 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -1.5470 0.6709 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5726 2.5715 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 -0.8229 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 -0.0424 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 -0.8915 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 -1.0465 -0.6339 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4271 -1.6201 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 -2.1600 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4893 0.6089 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -0.5946 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9650 0.9007 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 1.4010 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2352 0.7397 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7481 0.6533 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 0.5271 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6255 0.4553 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 1.1158 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8452 -0.4100 -2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7383 1.0294 1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1788 0.6139 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2428 1.9714 0.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6793 -2.8022 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3271 0.5539 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2515 2.7942 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5412 -1.8559 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 -2.4118 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4364 -2.0278 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2795 -3.0988 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 1.7464 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 1.6202 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 1.9869 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6191 0.2245 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9551 1.1077 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5056 1.3416 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8605 -0.1222 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 -1.1064 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2377 0.5008 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0563 1.1940 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7004 -0.1550 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3167 0.3863 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6545 1.5792 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9478 1.9264 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 -3.5995 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 2.7914 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 2.3944 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2277 3.8346 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8466 2.6627 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5428 3.5215 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 31 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 30 2 0 0 0 0
9 18 2 0 0 0 0
9 30 1 0 0 0 0
10 29 1 0 0 0 0
10 55 1 0 0 0 0
10 56 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
19 25 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate
4.2 InChl
InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
4.3 InChlKey
LTEJRLHKIYCEOX-OCCSQVGLSA-N
4.4 Canonical SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OCC(C)OC(=O)C(C)N)C
4.5 lsomeric SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)OC(=O)[C@H](C)N)C
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
