3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
4.9353 -1.2555 -1.3786 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 -2.8293 0.1104 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 -2.6580 -1.4673 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 2.8242 -1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 0.0434 -0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 1.8002 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 0.7112 0.8100 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 0.6947 1.9067 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 0.2997 -2.8766 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 2.0335 0.3669 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9144 3.2248 -0.5148 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3921 3.9833 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4412 2.8751 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 0.8272 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7039 0.8090 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -0.0026 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5023 -0.3381 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 -0.9954 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9339 1.6990 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5246 -0.2815 2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2803 -1.1441 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 -0.8454 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 -1.9191 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3079 -0.8419 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 0.1644 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 -0.4118 3.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 -1.8562 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 -1.8528 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 -2.3600 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 -2.3978 -2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 2.3121 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6739 3.8535 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 4.6018 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 4.6228 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 2.5770 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 3.2313 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 3.6317 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 1.4130 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 2.7064 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 1.7462 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 -1.9080 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0501 -0.4382 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2258 -0.4856 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 -0.2597 4.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 -1.4044 4.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 0.3324 4.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8531 -2.2488 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0675 -3.1471 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 -3.4130 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 -2.4506 -2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3229 -1.7582 -3.0224 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 11 1 0 0 0 0
4 37 1 0 0 0 0
5 14 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 15 2 0 0 0 0
8 20 1 0 0 0 0
9 25 3 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 22 1 0 0 0 0
17 24 2 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 42 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3-hydroxy-N-methyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C21H21F3N4O2/c1-12-5-4-6-14(9-12)27(3)20(30)18-17(29)7-8-28(18)19-15(11-25)16(21(22,23)24)10-13(2)26-19/h4-6,9-10,17-18,29H,7-8H2,1-3H3/t17-,18+/m1/s1
4.3 InChlKey
YHMDHAMZFMNMTF-MSOLQXFVSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)N(C)C(=O)C2C(CCN2C3=NC(=CC(=C3C#N)C(F)(F)F)C)O
4.5 lsomeric SMILES
CC1=CC(=CC=C1)N(C)C(=O)[C@@H]2[C@@H](CCN2C3=NC(=CC(=C3C#N)C(F)(F)F)C)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
