3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.9631 -3.0330 3.1505 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 -2.9504 -0.5801 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 0.8227 0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 1.8589 -1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 2.9283 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 -0.5146 -2.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 -2.3189 -1.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 1.3915 -0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 -0.6193 -0.2757 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 1.6017 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 1.5021 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 3.0358 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 2.8789 2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 3.4903 1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 0.5879 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 0.4573 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5350 -0.8685 -0.9776 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4226 2.1271 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 -1.6225 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 -1.6605 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 -1.9467 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 -1.9894 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6736 -1.5482 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2151 -2.6805 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 -2.6379 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 2.5657 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -3.0049 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3380 2.1470 -2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 1.1879 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0216 0.7674 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3625 3.0780 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7407 3.7250 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2525 3.4909 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9081 2.8116 3.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 3.1026 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 4.5805 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7790 0.9257 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 0.3112 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 -1.5051 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4771 -1.5802 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3306 -2.6414 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 -1.6815 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -1.7564 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 3.6436 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0759 2.3254 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 -3.5431 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 -0.4633 -3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5211 1.0675 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7930 2.3638 -3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2989 2.6683 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 18 2 0 0 0 0
6 23 1 0 0 0 0
6 47 1 0 0 0 0
7 23 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(8R)-8-(3,5-difluorophenyl)-6-ethoxycarbonyl-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]acetic acid
4.2 InChl
InChI=1S/C19H22F2N2O5/c1-2-28-18(27)23-10-15(12-7-13(20)9-14(21)8-12)22(11-16(24)25)17(26)19(23)5-3-4-6-19/h7-9,15H,2-6,10-11H2,1H3,(H,24,25)/t15-/m0/s1
4.3 InChlKey
WUJHMKVDOLBKIE-HNNXBMFYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CC(N(C(=O)C12CCCC2)CC(=O)O)C3=CC(=CC(=C3)F)F
4.5 lsomeric SMILES
CCOC(=O)N1C[C@H](N(C(=O)C12CCCC2)CC(=O)O)C3=CC(=CC(=C3)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
