3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.0142 0.1029 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0756 1.8433 1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 0.1712 -0.2656 N 0 0 2 0 0 0 0 0 0 0 0 0
3.5916 0.1028 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 0.9619 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 0.9577 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -0.7552 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6121 -0.7749 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7439 1.8074 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 0.0968 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 0.6787 -0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3811 1.2974 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4161 -1.5895 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8861 -1.7391 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5755 0.1080 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 -0.3804 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 -0.8792 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 1.2417 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 -1.9809 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2744 1.8264 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5312 -3.0967 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 0.7871 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 1.6461 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 0.3493 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1189 -1.5061 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.2884 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 2.3556 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 2.5690 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 0.7367 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 -0.5633 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 1.4486 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5536 0.5548 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 2.0866 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -2.3771 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2611 -2.0955 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8284 -0.9463 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 -1.2377 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -2.4418 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 -2.3643 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0021 0.9059 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4124 -0.4859 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 0.5637 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1524 -1.1568 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -0.8484 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7062 -0.4928 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6242 -1.3034 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 2.0805 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 0.8996 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 -1.5714 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 -2.4761 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0286 1.1732 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5636 2.0515 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3097 2.7686 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 -3.8768 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4215 -3.5567 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5542 -2.7176 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 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 1 0 0 0 0
8 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine
4.2 InChl
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
4.3 InChlKey
PUYXTUJWRLOUCW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)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
