3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-1.8632 1.6059 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 -0.9619 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 1.2503 0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3932 1.2323 0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 0.4346 0.5390 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 0.9764 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 0.8858 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 -0.3440 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6906 2.1109 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 1.3358 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 -0.6834 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 1.7201 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 1.4026 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 0.3166 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5517 0.1201 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5540 -1.1672 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 -0.2076 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7475 -0.7271 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7509 -2.6465 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3337 -0.7837 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 -0.2974 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7549 -1.3990 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4517 -1.9186 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9553 -2.2547 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 -0.1057 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 1.6312 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7032 -0.2491 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -1.1622 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 3.0443 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 2.2998 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 -0.8639 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9546 -1.6002 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 2.5044 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 1.6084 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1627 2.1559 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 1.8057 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 0.4501 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 -0.4759 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1536 -2.9354 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4089 -3.2746 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7999 -2.8838 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8477 -1.1785 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3490 -1.1963 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4623 0.2915 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0937 0.7631 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9385 -0.6271 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 -0.3658 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1466 -1.6610 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6073 -2.5850 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5033 -3.1826 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-benzyl-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
4.2 InChl
InChI=1S/C19H26N2O3/c1-18(2,3)24-17(23)20-11-9-19(10-12-20)14-21(16(19)22)13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
4.3 InChlKey
GGDGRVBFSAZNLK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CN(C2=O)CC3=CC=CC=C3
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
