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
4.5638 -0.3135 -0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 -0.4505 2.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -0.5586 -1.1066 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -0.0039 1.1149 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4796 -0.4040 -1.2513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6637 -0.8159 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 1.4735 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -0.0801 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0672 -0.8408 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 -0.4829 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 1.9539 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 1.0945 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5275 -1.7814 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8160 0.3077 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 3.4305 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 0.2386 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 -0.2360 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 -2.5310 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 -0.8661 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 2.1439 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 1.5870 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 -0.3853 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0506 -1.9291 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 1.4670 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 0.2489 3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 -1.3097 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -2.0530 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6053 0.6791 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4647 -0.8730 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 3.9684 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 3.7798 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 3.6986 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 0.5308 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 -3.3975 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 -2.9213 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 -1.9074 -0.7877 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 25 1 0 0 0 0
2 26 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
3 29 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
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 13 2 3 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
18 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)-1-amino-13-ethylidene-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/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m0/s1
4.3 InChlKey
ZRJBHWIHUMBLCN-ZUZCIYMTSA-N
4.4 Canonical SMILES
CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3
4.5 lsomeric SMILES
CC=C1[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3
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
