3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
1.7792 2.7731 -0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4719 2.3524 -1.1020 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2719 -3.8265 -0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7110 2.4109 1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7506 -1.3052 0.5760 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2076 -0.5240 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 0.9284 0.9051 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 -1.0518 -0.3129 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6567 -0.0857 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 0.6631 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 -0.5300 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3808 -1.2916 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 0.7338 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -0.1537 1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 -1.2893 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0202 -0.0350 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7529 -2.2096 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 2.0353 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2458 0.5038 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 -0.2542 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1242 2.5764 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2943 1.8156 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 -3.0490 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -0.6863 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1968 0.4358 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4967 -1.6628 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6475 0.8081 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 1.3618 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8463 -1.0987 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5243 -0.3450 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 0.9194 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 1.6144 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 -1.1521 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5504 0.3561 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4144 -1.1550 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 -2.2496 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -1.0713 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 0.4003 2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0129 -1.4685 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1961 -2.2733 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2921 -2.8825 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5529 -1.6722 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1652 -0.0666 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 3.5951 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -3.7305 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7561 -2.4299 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 1.5442 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9469 -1.9928 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6638 -2.5530 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0368 1.1535 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7308 1.6482 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6995 -0.4225 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4897 -1.9147 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7217 -1.0359 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4948 0.0428 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -4.3554 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 56 1 0 0 0 0
4 28 2 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 20 1 0 0 0 0
7 28 1 0 0 0 0
7 47 1 0 0 0 0
8 20 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4,6-difluoro-1-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
4.2 InChl
InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
4.3 InChlKey
FZQYCOUBRJEYBC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2=C(C1)C(=O)NC(=N2)N3CCC4(CC3)CN(C5=C4C(=CC(=C5)F)F)CCO
4.5 lsomeric SMILES
-
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
