3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
0.1541 -2.1790 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 1.9152 1.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -0.0865 0.8799 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 -1.2547 0.3724 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3769 0.1184 1.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6837 -1.1831 -1.0186 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2071 0.7966 -0.1122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5154 0.2968 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.1770 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 0.0102 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 -1.2691 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 0.7852 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 0.2070 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 0.8665 -0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5293 1.0674 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 2.2220 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 -0.1617 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 2.8661 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2960 -1.3065 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0275 -2.5339 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3685 -2.0937 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 0.0092 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -1.8832 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3220 1.8795 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 0.6115 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 0.5785 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 -1.9959 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 0.3247 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 0.8608 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 -0.7429 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 0.1978 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9572 1.4138 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7105 1.8624 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4403 2.9217 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 2.0766 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3816 0.1483 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 -0.5076 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 3.2582 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 2.1569 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 3.7129 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7483 -0.9839 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 -1.5915 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 -2.9015 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9925 -3.3391 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 -2.3062 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 27 1 0 0 0 0
10 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 15 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 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 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
4.2 InChl
InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3
4.3 InChlKey
WLLGXSLBOPFWQV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=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
