3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
10.3517 -2.8228 -0.1239 F 0 0 0 0 0 0 0 0 0 0 0 0
9.6111 -2.1355 1.7954 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3870 -3.4479 0.5674 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 1.9745 -1.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5875 0.8932 2.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5385 -1.2074 -2.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2779 -3.3246 -1.9206 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 0.0411 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 2.2703 0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3103 1.1118 0.5312 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2137 0.8473 1.1934 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 0.2357 1.0573 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5538 1.2690 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9802 -0.0612 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6427 1.8201 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4525 0.5829 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 0.5871 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 2.3830 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 0.8040 0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3130 0.0878 2.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9958 1.9136 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 2.1221 -0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9546 -0.5021 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9799 -0.2568 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3862 -1.7371 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0181 3.2345 -2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 0.4596 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4406 -1.2649 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8480 -2.7413 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8630 -2.4738 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 0.6661 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 3.0108 -3.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0692 -2.5161 -3.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 1.0854 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8594 0.4793 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4438 -0.6248 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4317 1.0150 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6004 -1.1933 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5884 0.4464 -1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1727 -0.6577 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2264 -2.3734 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4096 1.9906 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2477 -0.4060 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 -0.8442 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 1.2036 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 2.8326 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 -0.4796 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 1.1393 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 2.6594 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 3.1907 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 -0.0122 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1850 0.7996 3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5715 -0.8585 3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7632 2.3125 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 2.6769 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 2.9381 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1957 1.2397 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3101 1.5438 3.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6980 0.6814 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3847 -1.9287 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9162 3.7939 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 3.8229 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1853 -3.6936 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 0.0636 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 1.7244 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 2.4155 -4.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 2.4520 -3.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 3.9628 -4.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3705 -3.0371 -3.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0272 -2.3978 -3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 -0.7522 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0398 -1.0463 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9888 1.8719 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0333 0.8627 -2.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0734 -1.0865 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 41 1 0 0 0 0
2 41 1 0 0 0 0
3 41 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 58 1 0 0 0 0
6 28 1 0 0 0 0
6 33 1 0 0 0 0
7 30 1 0 0 0 0
7 33 1 0 0 0 0
8 27 2 0 0 0 0
9 34 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 27 1 0 0 0 0
11 57 1 0 0 0 0
12 31 1 0 0 0 0
12 34 1 0 0 0 0
12 71 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
25 29 2 0 0 0 0
25 60 1 0 0 0 0
26 32 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 72 1 0 0 0 0
37 39 2 0 0 0 0
37 73 1 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
39 40 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21?,22-,25-,28?/m0/s1
4.3 InChlKey
MZEOSVPWMSEFPW-XYCDVDSTSA-N
4.4 Canonical SMILES
CCOC1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
4.5 lsomeric SMILES
CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)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
