3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
9.2647 -3.0604 0.0763 F 0 0 0 0 0 0 0 0 0 0 0 0
9.0227 -1.5881 1.6504 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5799 -3.2018 1.4438 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7296 -1.9334 2.8443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 2.0530 -1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3168 -1.9536 -2.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 0.6898 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 1.9520 0.4912 N 0 0 2 0 0 0 0 0 0 0 0 0
0.9752 3.1159 -0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5663 -0.5239 -1.0810 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 2.1197 -0.7122 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 0.9911 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -0.4200 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 1.4116 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1888 -1.0602 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -1.4236 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2613 0.3779 2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 1.6282 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 3.3021 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4151 2.9153 -0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3118 4.0240 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0302 -1.3391 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0334 -2.5953 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8030 -0.3449 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0135 2.6657 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8060 -2.8183 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3674 3.0696 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5479 -1.7593 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6770 0.9875 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0584 -0.8340 -3.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 0.1148 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 -0.6531 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9442 0.1002 -1.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4946 -1.4727 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9441 -0.7191 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7193 -1.5056 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3249 -2.3117 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 0.9727 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 -0.4410 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 -0.7592 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 2.3601 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9789 1.5850 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -1.4652 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5750 -2.4328 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3014 0.6949 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 0.3759 3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8129 0.7963 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4478 1.3914 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 3.3056 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3312 3.8107 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 2.8814 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 4.5602 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7715 4.7613 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 3.5720 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1949 -1.8375 3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4558 -3.4170 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8958 0.6537 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8246 -3.7940 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 4.0494 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 3.1259 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8645 2.3419 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3919 -0.0152 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7826 -0.4998 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6147 -1.1473 -4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3289 -0.6280 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3406 0.6690 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1140 -0.7511 -3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4922 -2.1385 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 37 1 0 0 0 0
3 37 1 0 0 0 0
4 15 1 0 0 0 0
4 55 1 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 29 2 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
9 54 1 0 0 0 0
10 24 1 0 0 0 0
10 28 2 0 0 0 0
11 27 1 0 0 0 0
11 29 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
29 31 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21?,25?/m1/s1
4.3 InChlKey
NXZNYBUBXWWKCP-JMOWIOHXSA-N
4.4 Canonical SMILES
COC1=NC=C(C=C1)C2(CCC(CC2)N3CCC(C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O
4.5 lsomeric SMILES
COC1=NC=C(C=C1)C2(CCC(CC2)N3CC[C@H](C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O
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
