3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-4.5423 0.6245 -1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6556 0.3617 1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6259 -0.2143 -0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5637 -0.0190 1.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -1.5424 0.3238 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 -1.1975 -0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 0.1667 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -1.3247 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 0.9806 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 -1.0458 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 -1.8635 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 0.4439 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3296 1.3569 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 0.6647 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 -0.4379 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7155 0.5666 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1848 1.9435 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 0.6910 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 -0.1551 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1705 -1.4954 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 -1.8981 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 2.0293 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0677 0.9797 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5888 -1.1772 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -1.8448 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -2.9149 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 1.0286 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 0.6075 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 2.3932 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3851 1.3380 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5970 -0.2787 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 1.2845 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 -2.5617 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 -1.5278 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0136 2.6495 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6293 1.9636 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 2.3453 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6173 1.2796 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0954 -0.2983 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3068 1.1644 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3061 0.2498 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4285 -1.2268 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7348 -0.0589 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 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
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(1,4-dioxaspiro[4.5]decan-8-ylamino)carbamate
4.2 InChl
InChI=1S/C13H24N2O4/c1-12(2,3)19-11(16)15-14-10-4-6-13(7-5-10)17-8-9-18-13/h10,14H,4-9H2,1-3H3,(H,15,16)
4.3 InChlKey
RZHCQZWEGZHOHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NNC1CCC2(CC1)OCCO2
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
