3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-1.5373 2.8742 0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4025 -0.1545 0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 0.1805 -1.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 0.7603 -0.2718 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4014 0.4460 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 0.0775 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 0.4901 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 -0.4975 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 1.7945 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 0.8492 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 1.2469 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6096 1.6342 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 0.1697 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 -1.8695 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0088 -0.5151 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 0.2556 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 -2.5650 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9990 -1.8919 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -0.6873 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5911 0.3901 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2622 -1.0709 1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 -1.9172 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 -0.9935 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 0.2458 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 0.9430 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 -0.5334 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 1.9109 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5697 0.4632 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 1.1389 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 2.3186 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1113 2.2188 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 1.9276 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 -2.4009 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9434 0.0039 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 -3.6375 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9326 -2.4476 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 1.3631 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6524 0.1358 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 0.5270 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -1.8076 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 -0.1991 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2718 -1.4899 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -1.6960 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 -2.5074 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 -2.5630 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-oxospiro[1H-indene-3,4'-piperidine]-1'-carboxylate
4.2 InChl
InChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-15(18)20/h4-7H,8-12H2,1-3H3
4.3 InChlKey
RCKYCACUFDHCGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)CC3=CC=CC=C23
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
