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
5.1194 0.2005 1.4713 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6813 4.0561 -0.8728 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3654 4.2762 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 -0.2412 0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 2.1499 0.2627 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7961 2.5492 -0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -0.9500 1.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 0.8578 -0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 0.6747 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3056 0.1270 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 0.1504 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8346 0.3391 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 0.3588 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 0.2329 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -0.0856 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -1.1738 0.8060 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0671 1.1821 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 3.0620 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3939 -1.1248 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 -2.5989 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3659 0.7937 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6879 -1.5153 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6737 -0.5557 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 -3.6607 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 0.0286 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 -4.0465 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 -4.2550 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 -5.0266 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2662 -5.2350 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 1.5030 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 1.7100 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 -5.6209 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5838 2.2852 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 2.7374 -1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5887 3.2952 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 3.5201 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 0.6019 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 -0.9497 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 0.6437 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -0.9234 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6265 1.4066 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 -0.1518 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 -0.1111 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 1.4283 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 -0.1747 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 0.9225 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 2.5417 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 -1.0840 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 -1.9006 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5596 3.2025 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 -2.8263 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 -2.6923 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1439 1.5361 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 -1.5121 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 -2.5695 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6803 -0.8579 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1219 -3.5887 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 -3.9657 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 -5.3265 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2155 -5.6980 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 -6.3840 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4564 2.1155 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 2.9217 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 4.3103 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 30 1 0 0 0 0
2 35 1 0 0 0 0
3 18 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 47 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 50 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
7 54 1 0 0 0 0
8 25 2 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
17 21 2 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
22 23 2 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 32 2 0 0 0 0
28 59 1 0 0 0 0
29 32 1 0 0 0 0
29 60 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-phenylpropyl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one
4.2 InChl
InChI=1S/C28H28FN5OS/c29-20-10-11-24-25(17-20)36-27(32-24)30-21(16-19-6-2-1-3-7-19)18-34-14-12-28(13-15-34)22-8-4-5-9-23(22)31-26(35)33-28/h1-11,17,21H,12-16,18H2,(H,30,32)(H2,31,33,35)/t21-/m0/s1
4.3 InChlKey
FZOFDZMKSAUTHT-NRFANRHFSA-N
4.4 Canonical SMILES
C1CN(CCC12C3=CC=CC=C3NC(=O)N2)CC(CC4=CC=CC=C4)NC5=NC6=C(S5)C=C(C=C6)F
4.5 lsomeric SMILES
C1CN(CCC12C3=CC=CC=C3NC(=O)N2)C[C@H](CC4=CC=CC=C4)NC5=NC6=C(S5)C=C(C=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
