3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
2.0636 2.5126 0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1778 1.3890 -1.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 2.6039 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 -1.0260 0.4342 N 0 0 3 0 0 0 0 0 0 0 0 0
-1.2504 0.9473 -0.6594 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 0.8309 0.8101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 0.1385 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 0.2225 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 0.2016 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 1.1966 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1336 1.1766 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 1.3333 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 -0.6018 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 -2.3782 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 1.8078 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 1.6275 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 1.5392 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -3.3840 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -2.8355 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6488 1.9340 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5197 0.5777 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 2.2900 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 -4.7424 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 -4.1940 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 -5.1473 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 0.3725 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 2.0879 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4538 -0.1858 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 1.1357 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5696 -0.5901 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4326 -1.1376 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 -1.3394 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 1.6371 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 -0.7552 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 0.5272 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -0.7789 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8733 0.4937 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 1.0001 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4972 2.2327 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 2.2120 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 1.0238 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -0.9197 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 -0.9398 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 1.6966 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 2.8678 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 1.0974 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4125 2.5849 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9861 -3.1226 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 -2.1482 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 3.0544 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 -5.4854 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -4.5103 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 -6.2050 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7466 2.6753 2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 -0.0891 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4765 0.9956 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4037 -0.7650 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3683 -1.7249 -2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 -2.0815 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0185 2.7117 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4752 1.1481 -3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9656 1.2136 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 33 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
19 24 2 0 0 0 0
19 49 1 0 0 0 0
21 26 1 0 0 0 0
21 28 2 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 32 2 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
4.2 InChl
InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12-23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14-20H2,1H3
4.3 InChlKey
AQMPIDSGLFVVPL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5
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
