3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
3.1832 2.7840 -0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 0.1770 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 2.4377 -0.4635 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 0.2033 0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 1.3028 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8643 0.8705 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5032 1.5948 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 -0.2294 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 0.4664 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 -0.8584 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3237 0.6893 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 2.1245 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 -0.7693 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 -0.0970 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7019 0.0274 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 -1.4836 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 0.5384 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 -1.4781 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9557 -0.2072 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7031 -2.2237 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9068 0.1097 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0399 -1.4013 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 -1.5883 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0757 -0.6046 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1763 -2.3851 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 0.5180 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 1.7376 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 2.5285 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2497 1.7565 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2258 -1.1615 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 -0.4026 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9489 0.7885 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 -0.4323 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5272 3.3422 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6005 -0.7282 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 -1.8663 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5829 0.5909 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 -2.1262 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8400 1.6061 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 -1.9915 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8949 0.2978 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6609 -3.2992 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7132 0.7302 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 -1.9613 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0141 -0.5414 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3528 -2.7172 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 -3.2658 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0372 -1.7944 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 22 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-benzyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
4.2 InChl
InChI=1S/C21H23N3O/c1-16-7-9-18(10-8-16)19-20(25)23-21(22-19)11-13-24(14-12-21)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,23,25)
4.3 InChlKey
UHLDKFNJNXIZRC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NC3(CCN(CC3)CC4=CC=CC=C4)NC2=O
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
