3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-5.3996 -0.3678 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9502 -0.5614 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 1.7304 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0875 0.4108 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 0.1327 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -0.0269 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.0340 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 1.3471 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 -0.7988 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0043 -0.7240 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 -0.4539 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 0.3079 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9461 -1.8713 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8079 0.2881 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 -0.6502 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 0.9145 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 0.9050 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 -0.6628 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 1.9715 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 1.9675 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -1.4093 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 -1.4016 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 -1.8155 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7613 -0.7658 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8818 0.1644 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 -0.0494 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 1.3898 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 -1.8724 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -2.4216 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5974 -2.4357 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 1.3684 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 -0.0945 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 0.1550 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 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 16 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
4.2 InChl
InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11/h8,13H,4-7H2,1-3H3
4.3 InChlKey
UMXXHZDEAZUQKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC2(C1)CC(C2)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
