3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
3.3424 3.3856 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 0.5199 1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4887 0.5743 0.1481 N 0 0 3 0 0 0 0 0 0 0 0 0
1.3497 0.1813 -0.6170 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5656 2.8548 0.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -0.8235 -0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 1.0365 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 0.6961 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 0.5884 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 0.8678 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 0.7678 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2401 2.5655 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3933 1.6976 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 0.2592 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 -0.7257 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8145 -0.8760 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3285 -0.9585 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 -1.7993 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8168 -2.2647 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 -3.1055 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9509 -3.3381 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -0.1188 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5441 -0.1851 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5284 -0.0284 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 -0.4026 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8900 -0.0879 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2584 -0.3090 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2542 -0.4643 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8940 0.0678 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6200 -0.3685 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2419 0.0057 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6042 -0.2122 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8607 -0.3264 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1160 1.3307 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 1.1520 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 -0.4589 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 1.9329 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 0.4452 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 0.2868 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 1.8326 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1655 1.7700 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8368 1.6927 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 3.8025 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5023 1.2369 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 0.1467 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 -1.8460 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 -0.8531 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0439 -0.1594 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -1.6900 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 -1.3782 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8711 -2.4468 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 -3.9422 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3310 -4.3552 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 0.1372 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1733 -0.4974 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5148 -0.6281 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6343 0.2391 2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9263 -0.5378 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0086 0.1275 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6537 -0.2605 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 22 2 0 0 0 0
3 7 1 0 0 0 0
3 13 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 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 50 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 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 20 2 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 32 2 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]naphthalene-2-carboxamide
4.2 InChl
InChI=1S/C26H28N4O2/c31-24(22-11-10-20-6-4-5-7-21(20)18-22)27-14-17-29-15-12-26(13-16-29)25(32)28-19-30(26)23-8-2-1-3-9-23/h1-11,18H,12-17,19H2,(H,27,31)(H,28,32)
4.3 InChlKey
FAIFAFUXFFWVNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5C=C4
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
