3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 92 0 0 0 0 0 0 0999 V2000
6.4399 -0.1555 3.5394 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2393 -1.3711 3.3416 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2947 -2.2230 2.8449 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -3.5826 -1.4503 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 -3.7654 -3.1140 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2787 -1.9196 -2.8260 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8145 1.9096 1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1843 2.2892 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 3.1050 -0.9803 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 1.5814 0.6686 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9456 -0.3373 0.7344 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 0.9537 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 2.3753 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 2.4440 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 -0.0394 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 0.3955 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 2.4912 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 3.8736 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 3.9405 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 3.7574 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 2.8064 -1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 2.8734 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 1.8891 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 -1.0212 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -0.7550 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 0.9142 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 -0.0570 1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0404 0.8759 -2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -2.0293 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 -1.4325 -2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6006 -1.0729 2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 0.1927 -3.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 -2.0494 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2452 -0.9501 -3.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2148 -0.6332 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6223 1.5583 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4280 0.5807 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0396 -1.0988 2.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -0.7898 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4606 1.0660 1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1085 -1.3232 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9541 -1.6748 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2399 0.1810 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9867 -1.1894 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0712 -2.0500 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 -1.1088 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 -2.5622 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0935 -1.6209 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 -2.3476 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9589 -2.8944 -2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2198 3.0695 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 2.7317 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 1.7881 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 2.1118 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9137 3.4027 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 4.5156 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 4.2788 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 4.9816 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 3.5813 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 4.7264 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 3.9481 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 3.7303 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3670 2.2951 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 1.9685 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 3.3987 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 1.7108 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3536 0.9112 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 0.6945 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6565 1.7581 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 0.9291 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -2.7911 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 -2.3170 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4807 -1.1116 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1553 -1.1095 3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 0.5484 -4.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -2.8303 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 -1.4657 -4.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6981 -1.4125 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8455 0.2612 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6679 2.1316 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7799 -2.7478 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0438 0.5589 3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5946 -1.8784 3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 -2.2219 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -0.5588 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -3.1232 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -1.4503 -2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 50 1 0 0 0 0
5 50 1 0 0 0 0
6 50 1 0 0 0 0
7 26 2 0 0 0 0
8 36 2 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
10 70 1 0 0 0 0
11 26 1 0 0 0 0
11 35 1 0 0 0 0
11 73 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 18 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 24 1 0 0 0 0
15 27 2 0 0 0 0
16 25 1 0 0 0 0
16 28 2 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 22 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 23 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 30 2 0 0 0 0
27 31 1 0 0 0 0
27 68 1 0 0 0 0
28 32 1 0 0 0 0
28 69 1 0 0 0 0
29 33 1 0 0 0 0
29 71 1 0 0 0 0
30 34 1 0 0 0 0
30 72 1 0 0 0 0
31 33 2 0 0 0 0
31 74 1 0 0 0 0
32 34 2 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
35 38 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 37 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
39 41 1 0 0 0 0
39 42 2 0 0 0 0
40 43 1 0 0 0 0
40 80 1 0 0 0 0
41 45 2 0 0 0 0
41 46 1 0 0 0 0
42 44 1 0 0 0 0
42 81 1 0 0 0 0
43 44 2 0 0 0 0
43 82 1 0 0 0 0
44 83 1 0 0 0 0
45 47 1 0 0 0 0
45 84 1 0 0 0 0
46 48 2 0 0 0 0
46 85 1 0 0 0 0
47 49 2 0 0 0 0
47 86 1 0 0 0 0
48 49 1 0 0 0 0
48 87 1 0 0 0 0
49 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
4.2 InChl
InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)
4.3 InChlKey
MBBCVAKAJPKAKM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(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
