3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-4.4389 1.2939 -0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 -1.0193 -0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 1.6521 0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 -0.3338 1.0646 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5632 -1.4103 -0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3945 -1.3712 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 -2.0866 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 1.0041 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 -0.2102 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 0.8468 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 -0.2897 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 0.0285 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 1.2165 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9896 -0.8709 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 1.5112 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 -0.5761 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4612 0.6149 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4048 -0.1945 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -2.1295 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 -0.9233 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 -2.0982 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 -3.1502 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1945 -2.0183 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 1.7752 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 1.3911 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 -0.5980 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0641 0.2541 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.6414 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 -0.8976 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3667 1.9567 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 -1.8023 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 2.4435 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 -1.2739 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 1.9485 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 0.8455 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 34 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 17 2 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
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-ylidene)hydroxylamine
4.2 InChl
InChI=1S/C14H18N2O/c17-15-12-8-13-6-7-14(9-12)16(13)10-11-4-2-1-3-5-11/h1-5,13-14,17H,6-10H2
4.3 InChlKey
KFSOYEAOVNOZNU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2CC(=NO)CC1N2CC3=CC=CC=C3
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
