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
2.7516 -0.7095 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 0.9328 -1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4014 -1.1332 -0.7274 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.3975 -2.1935 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 0.7736 0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4119 -1.3089 0.0229 N 0 3 0 0 0 0 0 0 0 0 0 0
0.2487 0.2897 1.1985 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2361 1.8845 -0.3961 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1927 1.5956 2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 2.7087 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 0.1688 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 1.1706 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 0.3787 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 -0.6607 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 1.3630 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 -0.4787 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 0.5196 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 -1.1989 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0634 -0.0848 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 -1.6199 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3689 -2.3975 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 -0.6050 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 2.3791 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 1.7085 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 1.6616 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 3.3518 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 3.3302 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 -1.4115 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 2.1338 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 0.6659 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0800 -0.4959 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9205 0.4177 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0491 0.6881 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 -2.2430 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -0.7917 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 -2.2043 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3432 -2.8308 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -2.1081 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6064 -3.1784 0.6945 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 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
4.3 InChlKey
QISHSLGQRNLFBK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1C2CCC1C3=C2C=CC(=C3)[N+](=O)[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
