3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
1.6940 2.0495 1.9904 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 0.1885 0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1077 -0.7171 -0.3310 N 0 0 2 0 0 0 0 0 0 0 0 0
1.0877 -1.7200 -0.9948 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9641 -0.4835 -0.6437 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3341 -1.8999 1.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0360 -2.6533 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 -0.6744 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3648 -1.3853 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -1.5137 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 0.4765 -1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 1.6750 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8178 1.5316 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 2.4071 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 -0.4188 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 0.4069 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 0.7417 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0438 1.9891 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -2.2544 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 -0.8560 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2558 -2.5559 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0461 -2.9545 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -3.5717 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6480 -0.0857 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -1.0028 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3558 -0.7559 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 -2.3165 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6863 -2.4298 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5235 -0.9589 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 0.8311 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 -0.0323 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 2.3459 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 1.3510 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 2.8561 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 3.2208 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0370 -1.3403 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 0.1627 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 -0.1417 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 1.3190 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 -0.0871 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0721 2.1645 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4050 2.8509 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,9R)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
4.2 InChl
InChI=1S/C15H24N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,12-14H,1,3-11H2/t12-,13+,14-/m1/s1
4.3 InChlKey
OKTIETCHYDTVGN-HZSPNIEDSA-N
4.4 Canonical SMILES
C=CCCN1CC2CC(C1)C3CCCC(=O)N3C2
4.5 lsomeric SMILES
C=CCCN1C[C@H]2C[C@@H](C1)[C@H]3CCCC(=O)N3C2
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
