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
2.9895 -0.2833 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -0.1781 -1.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4511 -1.3422 0.4147 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.9450 -0.7074 -1.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 0.5984 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 -0.8483 -0.4142 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.0420 1.1546 -1.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5027 0.9072 1.1192 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0020 2.6133 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 2.4408 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2373 0.5052 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 0.3499 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 0.0284 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4668 0.1231 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 -0.1906 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3659 -0.4348 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0251 -0.5896 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 -0.8857 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 0.0815 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 -1.1431 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -2.1992 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 0.9859 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 0.5249 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9470 3.1453 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 3.1801 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 2.9287 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 2.8831 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 0.2640 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 -0.3026 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -1.0197 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 -0.2056 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9859 1.1045 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 0.1142 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9557 -1.6068 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -0.2077 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -1.7976 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 -2.8144 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6998 -2.0850 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2032 -2.7771 -0.0978 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 (1R,8S)-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+/m0/s1
4.3 InChlKey
QISHSLGQRNLFBK-QWHCGFSZSA-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
