3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
5.5836 -2.1673 0.0507 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 -3.0436 -0.2970 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 -2.2697 1.6710 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 4.1237 0.3648 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 3.0043 2.1581 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 3.1106 0.5256 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0975 0.1630 -1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0265 2.8417 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8137 0.1856 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 1.6938 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 0.3261 0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6475 0.2649 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 -0.0012 -0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2647 0.7321 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 -0.3529 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0138 -0.2950 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0610 0.4668 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 0.7522 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 -1.4770 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4348 1.8281 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8476 -1.8968 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 -2.3739 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 0.8019 -2.2839 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4780 -3.2305 1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 -3.7078 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6214 -4.1360 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 0.6897 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 0.1753 -3.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 1.8417 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -0.5635 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 1.7380 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 -0.6674 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 0.4835 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 -2.0089 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3473 2.9685 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 0.8868 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -0.7634 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 0.6578 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 1.8100 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0733 -1.4382 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8017 -0.1876 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0674 -1.3758 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1980 -0.1158 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5166 -0.1660 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4195 2.4630 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0128 0.5357 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2139 0.0211 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7381 1.8142 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 0.6858 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -1.2228 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8784 -2.0871 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 1.8561 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0735 -3.5633 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 -4.4124 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 -5.1739 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 0.3350 -4.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 0.6091 -4.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 -0.9100 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 2.8156 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 -1.4594 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 0.4027 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 0 0 0 0
5 35 1 0 0 0 0
6 35 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 20 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
4.2 InChl
InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1
4.3 InChlKey
FIVSJYGQAIEMOC-ZGNKEGEESA-N
4.4 Canonical SMILES
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OCC2(CCC3(CCC(=O)N3)CN2)C4=CC=CC=C4
4.5 lsomeric SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4
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
