3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
2.8993 -3.1099 0.6966 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 -2.0875 1.4856 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5126 -2.5417 -0.6367 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.9404 -2.2655 -0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 2.8999 -0.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 0.2844 -0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1579 -0.4265 0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2785 0.6280 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1709 0.2429 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2695 -0.6216 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4943 0.4747 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8788 -0.0100 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1004 1.0807 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5409 -0.4065 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 0.3564 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 -0.7794 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 1.5826 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -0.6890 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2343 -0.5546 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4538 -0.7672 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 1.6729 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1118 0.5372 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 -2.1050 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7469 0.9232 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6762 -1.9668 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8672 -2.1742 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2813 1.1400 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 2.1657 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 0.3175 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 1.5464 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0798 1.7635 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 2.3689 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 0.5207 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3172 1.2145 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7228 -0.7497 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1731 -1.6234 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1086 1.1359 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4095 -0.4796 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9436 0.9180 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2499 -0.7024 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6240 1.1224 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1824 2.1097 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4585 -1.3843 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1910 0.2242 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0322 -0.5508 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 2.4763 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -1.5700 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9519 0.1683 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2599 -0.3646 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3875 -0.7332 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2210 -0.0491 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 2.6560 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3339 1.6828 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9549 1.0921 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7916 -2.0465 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9390 -2.7170 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1709 -2.9317 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8595 -2.4067 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -0.2608 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5171 2.8130 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7153 -0.4770 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 3.1698 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3308 -0.1191 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 31 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 22 1 0 0 0 0
8 31 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 21 2 0 0 0 0
17 46 1 0 0 0 0
18 22 2 0 0 0 0
18 47 1 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 32 1 0 0 0 0
28 60 1 0 0 0 0
29 33 2 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-(morpholin-4-ylmethyl)benzamide
4.2 InChl
InChI=1S/C25H30F3N3O2/c1-18-8-10-31(11-9-18)23-7-6-21(16-22(23)25(26,27)28)29-24(32)20-4-2-19(3-5-20)17-30-12-14-33-15-13-30/h2-7,16,18H,8-15,17H2,1H3,(H,29,32)
4.3 InChlKey
VVJSZYWIEBDKTC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)CN4CCOCC4)C(F)(F)F
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
