3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-3.0449 -2.0591 -0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 -1.3194 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6124 -0.0970 1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 0.7549 1.1557 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9280 -1.5307 0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 -0.9382 -0.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 -0.3478 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0316 0.4681 -0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2454 1.3223 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4693 0.3136 -0.2399 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2183 0.2898 0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3283 -0.5271 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 1.0504 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 0.3343 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9010 0.8000 -0.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2225 -1.2326 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 0.3939 1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 0.9065 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 0.4570 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 1.7983 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 2.5880 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8727 -0.7300 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4322 -2.8880 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6258 0.2875 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5488 -0.0945 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 -0.2543 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 -1.5752 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 -0.1317 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 2.1307 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5842 0.8992 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 -0.3748 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 1.2083 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8840 1.8981 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 1.0947 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4232 -0.6194 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 1.0947 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 1.8321 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1140 -0.5096 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3433 1.2204 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6926 2.2609 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 2.5416 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7483 0.9836 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9504 3.2454 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 2.3632 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 3.1829 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -3.0744 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 -3.0079 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1934 -3.6080 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8508 -0.7805 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0360 0.4682 -2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5827 0.8083 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -1.6476 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 2 0 0 0 0
3 25 2 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6S,7R,9S,11S)-6,10,10,13-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',5',14-trione
4.2 InChl
InChI=1S/C19H27N3O3/c1-11-5-6-22-10-18-9-17(8-13(23)20-14(17)24)16(2,3)12(18)7-19(11,22)15(25)21(18)4/h11-12H,5-10H2,1-4H3,(H,20,23,24)/t11-,12-,17-,18+,19+/m0/s1
4.3 InChlKey
LXDQBSJJUVATBH-IAEISPRFSA-N
4.4 Canonical SMILES
C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)CC(=O)NC5=O)N(C3=O)C
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
