3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
1.8175 1.4003 2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6827 -0.5078 -0.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 2.4927 -0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9839 -0.0456 0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 1.1643 -0.3152 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6272 0.1318 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 0.8796 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 1.1510 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2128 -1.3169 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 0.8360 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 0.8886 -2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8102 2.7886 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1081 3.5096 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 0.2506 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0073 0.9460 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 -0.9583 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -0.4769 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 1.8657 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 -1.8283 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 -2.1022 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 -0.7727 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 1.5697 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3546 0.2550 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 -1.5478 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 -3.1648 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 -3.4385 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 -3.9697 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 0.3090 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 0.2183 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 -0.1172 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 1.5376 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 0.5487 -3.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 1.9030 -3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 0.2522 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 2.0922 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 3.0608 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3902 3.7056 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 4.4727 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 3.6644 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5836 3.3918 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 1.4679 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0842 1.6842 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 -0.3904 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 -1.7785 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -1.2829 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 2.8996 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0557 -1.8047 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8611 2.3900 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9810 -1.2146 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 -1.7241 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3538 -0.4013 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1412 1.0023 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0483 -2.1346 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 -2.2151 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 -3.5784 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6962 -4.0672 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 -5.0105 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 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
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 22 2 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 49 1 0 0 0 0
20 26 2 0 0 0 0
20 50 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one
4.2 InChl
InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3
4.3 InChlKey
UHFFVFAKEGKNAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(CC1=CC=CC=C1)(C(=O)C2=CC=C(C=C2)N3CCOCC3)N(C)C
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
