3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.9901 -0.2826 0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 -0.1805 -1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 -1.3401 0.4158 O 0 5 0 0 0 0 0 0 0 0 0 0
4.9459 -0.7078 -1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0127 0.5964 -0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 -0.8474 -0.4135 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0419 1.1526 -1.0561 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5026 0.9063 1.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0026 2.6117 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 2.4398 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.5042 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 0.3499 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1948 0.0270 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 0.1224 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 -0.1893 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3667 -0.4342 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 -0.5878 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 -0.8843 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9948 -2.1911 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9713 -1.1539 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 0.0888 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 0.9834 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 0.5241 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7927 3.1779 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9462 3.1440 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 2.8830 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 2.9272 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6989 0.2625 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5199 -0.3006 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7262 -1.0168 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8971 -2.8145 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 -2.7654 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -2.0680 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 -1.6163 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3745 -1.8141 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 -0.2236 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1101 -0.2086 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7356 0.1445 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 1.1055 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (1S,8R)-4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
4.2 InChl
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(18)16-12-6-7-13(16)11-8-9(17(19)20)4-5-10(11)12/h4-5,8,12-13H,6-7H2,1-3H3/t12-,13+/m1/s1
4.3 InChlKey
QISHSLGQRNLFBK-OLZOCXBDSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C2CCC1C3=C2C=CC(=C3)[N+](=O)[O-]
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C3=C2C=CC(=C3)[N+](=O)[O-]
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
