3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-3.9615 3.8775 -0.0680 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.3850 -0.2361 -0.7692 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8017 -2.1170 1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3503 -1.2518 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 -0.6194 0.5326 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7104 -2.8948 -0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2943 -1.8170 -1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3349 -2.2992 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 -2.3712 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 -0.6441 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 -1.4421 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 -0.2852 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 0.5723 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8531 1.6482 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 -1.0321 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7484 2.3726 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7573 0.9404 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 2.6823 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5535 -0.0773 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 -0.5496 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2881 1.2919 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2896 2.1886 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8218 0.3471 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5565 1.7163 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 -3.8983 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 -2.0634 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 -2.9291 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -3.1313 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 -2.0646 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 0.1405 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 -0.2123 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2908 -2.0853 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 -0.7647 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 0.3257 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7868 -0.8375 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9932 0.2558 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 -0.0901 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3264 1.0858 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4026 1.6660 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1432 2.8874 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 3.1207 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.1162 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1918 0.5423 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4921 1.6399 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2801 3.1610 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 3.4714 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 2.2336 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0314 -1.6165 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 1.6895 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3376 2.4157 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dichloro-N-[[(1S,5R)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
4.2 InChl
InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15?,16-,17+
4.3 InChlKey
GSJIGYLGKSBYBC-ALOPSCKCSA-N
4.4 Canonical SMILES
CC(C)(C)CCN1CC2C(C1)C2CNC(=O)C3=CC(=CC(=C3)Cl)Cl
4.5 lsomeric SMILES
CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)C3=CC(=CC(=C3)Cl)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
