3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.9193 3.9920 -1.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5521 -2.0506 0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1108 0.7835 1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 1.5874 0.1162 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9223 -0.0699 0.9087 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3553 -0.6642 0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 0.3417 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 0.2979 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8306 0.6018 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 1.7882 0.9679 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2369 1.7170 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 3.0122 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -0.9096 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 2.7856 -1.1920 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9148 0.6020 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 0.6592 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 -1.8299 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -0.0009 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 -2.1129 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8248 -3.3182 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0895 -0.9649 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 0.3517 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 -3.5394 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1340 -1.5764 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6058 -0.2596 -1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3921 -1.2236 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 -0.4743 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5683 1.2496 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 0.0825 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 1.6569 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 2.0037 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 0.7824 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 2.0160 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6441 3.1347 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 3.9281 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 2.4314 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 0.6857 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1025 1.7148 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0147 -1.6557 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6711 -2.7102 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 4.6421 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 -2.2841 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 -1.2267 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 -3.1636 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2636 -4.2181 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8979 -1.2504 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 1.1050 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -3.7242 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1699 -4.4060 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 -2.6678 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7460 -2.3273 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8077 0.0159 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2054 -1.6995 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 41 1 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 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
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,8aS)-1'-benzyl-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
4.2 InChl
InChI=1S/C20H27N3O3/c1-2-3-9-22-18(25)17-10-16(24)12-23(17)20(19(22)26)13-21(14-20)11-15-7-5-4-6-8-15/h4-8,16-17,24H,2-3,9-14H2,1H3/t16-,17+/m1/s1
4.3 InChlKey
KZDWDQVTUASWTO-SJORKVTESA-N
4.4 Canonical SMILES
CCCCN1C(=O)[C@@H]2C[C@H](CN2C3(C1=O)CN(C3)CC4=CC=CC=C4)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
