3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
4.1412 1.9255 -1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 2.6841 1.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 -1.2215 -0.2198 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0458 1.6106 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 0.8872 -1.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4041 1.7004 -0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3932 0.0068 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 0.7150 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0387 -0.2977 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 1.9364 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 0.9304 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 -1.0271 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 0.1007 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 1.0612 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -2.4810 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 2.0405 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 -1.9239 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 0.3228 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2978 -0.5825 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6501 -1.7052 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7327 2.0768 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7389 -0.3520 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 1.0266 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 -0.3239 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 -0.6436 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -1.2525 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7534 -1.8922 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5740 -2.5010 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7193 -2.8209 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 0.0081 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 1.0325 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 -0.7429 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 -1.0246 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 2.7161 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 2.3637 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 0.6023 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 1.6657 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6657 1.5338 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 -3.3386 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -2.4862 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -2.6766 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 -2.8115 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 1.1975 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 -2.4245 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3529 1.1686 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 3.0377 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3293 2.2205 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0220 -0.8107 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 -0.7784 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9574 0.7181 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 0.9215 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3713 1.3720 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4536 0.0723 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -1.0177 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6448 -2.1411 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 -3.2240 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 -3.7929 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 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 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6-dimethyl-4-oxo-N-(2-phenylethyl)spiro[3H-quinazoline-2,4'-piperidine]-1'-carboxamide
4.2 InChl
InChI=1S/C23H28N4O2/c1-17-8-9-20-19(16-17)21(28)25-23(26(20)2)11-14-27(15-12-23)22(29)24-13-10-18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,24,29)(H,25,28)
4.3 InChlKey
VWIMKUCVVCZCTA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N(C3(CCN(CC3)C(=O)NCCC4=CC=CC=C4)NC2=O)C
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
