3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
4.5139 -0.0584 0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 0.9094 -2.2712 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 0.1175 1.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8713 0.1847 -1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7509 0.8669 0.0998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4999 0.1020 1.4227 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4254 -1.2596 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0411 0.2918 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 0.1063 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 0.1748 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7826 -1.3759 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7591 -1.9988 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5389 2.3493 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 -0.0716 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 -3.4609 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9478 -0.1275 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 -0.0177 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 3.2678 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 0.7192 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 0.4825 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7099 -1.8517 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3509 -1.2173 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 -0.4441 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 1.2785 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 -1.9383 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6568 0.3839 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 1.8078 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5437 2.7063 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3899 -0.1770 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 0.1807 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -3.9893 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9147 -3.6094 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 -3.9251 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 -0.2629 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 4.3210 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 2.9912 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 4 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
3 30 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
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R,13R)-1-amino-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
4.2 InChl
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10-11H,1,7-8,16H2,2H3,(H,17,18)/t10-,11+,15+/m0/s1
4.3 InChlKey
IZGRHSRWTILCID-FIXISWKDSA-N
4.4 Canonical SMILES
CC1=CC2CC3=C(C=CC(=O)N3)C(C1)(C2C=C)N
4.5 lsomeric SMILES
CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@](C1)([C@@H]2C=C)N
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
