3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
1.8844 -2.4820 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1894 0.7161 0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3213 -0.3396 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9604 0.7419 0.4051 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 0.9258 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 -0.0357 0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2413 0.9689 0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5355 0.5290 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 1.2310 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 -0.3776 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 -1.4411 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 2.3073 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 0.3478 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3824 -0.1308 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 -1.5191 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 -1.4418 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 1.7866 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 1.2572 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -0.2568 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5546 0.8691 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 2.3073 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 2.7896 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 2.2323 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 2.9812 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2842 0.9897 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 0.3199 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 -0.6646 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 0.8412 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8475 -0.8083 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6094 -0.5176 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6974 -2.5067 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4008 -1.8817 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 -1.1010 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2796 -2.2242 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 4 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 15 2 0 0 0 0
11 15 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-N-[(1S,5R)-5,8,8-trimethyl-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]nitrous amide
4.2 InChl
InChI=1S/C12H18N2O2/c1-11(2)8-5-6-12(11,3)10(15)7-9(8)14(4)13-16/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1
4.3 InChlKey
XIXAPCKYCBFXNO-PELKAZGASA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H](C1(C)C)C(=CC2=O)N(C)N=O
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
