3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-4.1853 -2.8711 0.5123 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 -2.5086 -1.6074 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -3.7425 -0.5200 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4787 0.4136 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 1.5758 -1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 -0.4631 0.5008 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 0.8331 0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 2.0782 0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 -0.2284 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2070 0.1117 1.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1260 -1.3690 0.8786 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9545 -0.5650 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8428 0.6901 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 -1.7404 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4408 -0.6512 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3539 -0.3729 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 0.5729 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 -1.5357 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 3.3599 0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2803 0.8328 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 3.8245 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 2.3420 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4028 -1.4019 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 3.4194 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2280 -2.6041 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 0.5360 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 -2.0085 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -0.4569 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4987 1.1886 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 1.4096 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 -2.2756 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 -2.3753 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7912 -0.7998 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 -1.5124 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5702 -2.5047 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 3.7909 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 4.3741 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1194 4.3808 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 2.0475 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7424 1.9343 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9504 1.1981 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5869 2.9359 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 2.9385 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 4.4617 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 41 1 0 0 0 0
5 17 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 20 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
18 23 2 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
4.2 InChl
InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9?,10-,11+/m0/s1
4.3 InChlKey
MDUYWDNWFXSMJJ-OFLUOSHYSA-N
4.4 Canonical SMILES
CC1CCN1C2=NC(=CC(=N2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F
4.5 lsomeric SMILES
C[C@H]1CCN1C2=NC(=CC(=N2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F
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
