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
6.0977 1.0972 0.3776 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3685 -2.1640 -0.5047 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 1.0851 -0.5518 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 -0.0004 -0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 -0.6386 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 -0.3423 -0.5346 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6962 0.6793 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 -1.1752 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 0.7670 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5662 1.6443 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6787 -0.1603 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -0.9553 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 -0.4436 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -1.2751 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2236 0.8462 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1751 -0.7955 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 1.3260 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 0.5051 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 -1.3613 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8984 -1.2538 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 1.1348 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 0.4844 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 -1.3401 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8663 -2.1413 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0465 1.6833 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 0.4432 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4881 1.8777 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0469 2.6030 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9066 -0.6060 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6514 0.0746 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 0.9659 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 -2.2881 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 1.5038 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 -1.4457 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 2.3391 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 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-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide
4.2 InChl
InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m1/s1
4.3 InChlKey
WECKJONDRAUFDD-CYBMUJFWSA-N
4.4 Canonical SMILES
C1CN2CCC1C(C2)NC(=O)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
C1CN2CCC1[C@@H](C2)NC(=O)C3=CC=C(C=C3)Cl
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
