3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-4.9278 2.5816 -0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 0.2467 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 0.3042 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9214 0.9459 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 1.0992 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4332 1.0390 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6604 1.1957 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0600 1.7194 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 -0.7498 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 1.5608 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -2.1473 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 1.6772 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -2.9000 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 2.5059 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -2.6895 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 0.9561 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9419 -4.1946 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0959 2.6138 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 -3.9842 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8062 1.0638 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 -4.7367 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6294 1.8928 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 -0.6909 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 1.9577 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 0.3580 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 0.6505 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 2.1367 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 1.6077 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8784 0.0427 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 0.2134 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0522 1.8674 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2824 -0.7023 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 -0.5837 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 1.7713 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 2.3790 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 -2.5111 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 3.0746 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3206 -2.1165 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 0.3189 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8513 -4.7836 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 3.2597 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2456 -4.4067 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 0.5063 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1629 -5.7454 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6855 1.9777 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(dibenzylamino)cyclohexan-1-one
4.2 InChl
InChI=1S/C20H23NO/c22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2
4.3 InChlKey
ZDHRRHRWHFBMQV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)CCC1N(CC2=CC=CC=C2)CC3=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
