3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
3.2681 -3.4369 -2.2728 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1987 -2.9624 1.0618 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 -1.3680 2.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 -0.2531 -1.7234 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 3.7571 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 0.8482 1.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 0.1890 2.4700 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 2.9930 -0.7986 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 4.8491 -0.5843 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3663 1.2691 0.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1443 0.4927 -0.8351 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8329 0.5090 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 -0.5542 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8737 -0.8782 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0502 2.6582 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2381 -0.4393 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 -1.1957 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 -1.8555 -2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 -1.0400 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 -0.6911 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 -2.1796 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 -0.8107 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 -2.5033 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 3.8478 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 -1.8920 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3637 -1.5431 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 4.3335 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2387 -2.1436 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0360 1.4368 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6622 1.2359 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -0.5315 -2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 -2.1300 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 -0.8832 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 -0.2312 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 -2.6951 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 0.4988 3.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 3.0796 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 4.8350 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 3.7016 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0158 -2.3620 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2396 -1.7397 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 4.9541 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 28 1 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 22 1 0 0 0 0
7 36 1 0 0 0 0
8 15 2 0 0 0 0
8 27 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
19 25 1 0 0 0 0
19 33 1 0 0 0 0
20 26 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 28 2 0 0 0 0
25 40 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
4.2 InChl
InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m0/s1
4.3 InChlKey
HWGQMRYQVZSGDQ-HOTGVXAUSA-N
4.4 Canonical SMILES
CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
4.5 lsomeric SMILES
CN1C(=NC=N1)[C@H]2[C@@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)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
