3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-4.0636 0.0080 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 -0.4511 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 1.7514 -1.5739 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9169 -0.3241 -0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8674 -1.3388 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 0.2274 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 0.7189 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 -1.3219 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 1.2379 -0.5314 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8720 0.6403 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 1.1163 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 -0.1919 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 -1.1416 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3512 -0.9307 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4137 -0.8072 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 -2.3328 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 -1.0005 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 0.7085 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3375 -0.6091 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4858 1.2720 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1858 1.4374 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 -1.5825 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8085 -2.0081 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5064 2.0937 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5136 2.5318 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4229 2.1336 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 -0.3560 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2883 0.8411 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 0.6593 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 1.9712 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 -2.1783 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 -1.0030 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6529 0.0880 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 -1.1018 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9405 -1.6264 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 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 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(oxolan-3-yl)-3-propoxybut-3-en-2-amine
4.2 InChl
InChI=1S/C11H21NO2/c1-3-5-14-9(2)11(12)7-10-4-6-13-8-10/h10-11H,2-8,12H2,1H3
4.3 InChlKey
YHQSWLUGZGRKOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC(=C)C(CC1CCOC1)N
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
