3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-1.5152 1.4594 -1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9714 0.7418 0.9349 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 -0.3311 -0.4048 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 2.1413 1.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 1.6418 -0.9979 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 3.0899 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 2.8365 -0.7282 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 1.7735 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 2.7540 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 2.5925 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8817 4.1319 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 3.9606 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 0.9824 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4694 -0.3876 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 -1.6985 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 -1.4490 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0326 -2.3010 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 -1.3901 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4802 -3.6745 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 -1.3987 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 -1.3259 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 -4.2805 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -1.3431 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9473 -1.2703 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4103 -1.2790 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8311 -1.2208 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 -0.0056 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5364 -2.4203 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 0.0102 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9078 -2.4047 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 1.2541 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5738 -1.1894 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 2.6015 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 2.6729 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2637 2.1488 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9222 2.7061 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 4.3877 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 4.9141 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 4.7562 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0118 3.9562 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2987 -1.5216 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 -2.3914 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9780 -1.3789 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 -2.4165 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8916 -1.6179 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6958 -2.3909 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8770 -3.5834 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6196 -4.3518 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -1.4524 1.4286 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2329 -1.3177 -2.8102 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8500 -5.2595 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1611 -4.4158 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4288 -3.6400 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 -1.3508 1.8835 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6406 -1.2207 -2.3583 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0352 -3.3779 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4076 0.9466 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4572 -3.3386 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6417 -1.1774 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 3.9493 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 8 1 0 0 0 0
2 14 2 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 31 2 0 0 0 0
5 7 2 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 60 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 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 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
32 59 1 0 0 0 0
M ISO 4 49 2 50 2 54 2 55 2
4. 国际命名与标识
4.1 IUPAC Name
2-butyl-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
4.2 InChl
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/i11D,12D,13D,14D
4.3 InChlKey
YOSHYTLCDANDAN-WQKXEYJYSA-N
4.4 Canonical SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1CN2C(=NC3(C2=O)CCCC3)CCCC)[2H])[2H])C4=CC=CC=C4C5=NNN=N5)[2H]
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
