3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
1.9834 3.4738 -0.8182 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0738 -1.2184 -1.2838 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1937 -3.0913 -0.1641 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0775 -1.2816 0.6842 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1829 -1.9166 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6790 -0.0446 0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8011 -1.4865 0.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 0.8838 0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2615 0.8218 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -0.4389 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6028 1.5337 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 0.4780 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 1.8028 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 -0.6226 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6046 -1.3643 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6503 0.6156 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 -0.0396 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0604 1.2804 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9138 -1.5534 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 0.8723 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3253 -1.0587 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 -0.3003 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 2.0025 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1391 -0.3428 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 1.9601 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 0.7875 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0432 -1.7526 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 -0.1265 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 -1.0190 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 2.3903 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 1.9455 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 -0.2582 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 1.3832 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 2.7524 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 2.0392 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3208 -0.2853 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -1.8213 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8033 -2.1885 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5759 1.1865 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 0.3173 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -1.0373 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 -0.1413 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 2.0752 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 0.4290 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6893 -1.6627 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8730 -2.5447 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -1.1868 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 2.8348 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1151 -1.6232 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9394 0.8091 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 49 1 0 0 0 0
6 21 2 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[2-chloro-5-(trifluoromethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
4.2 InChl
InChI=1S/C19H23ClF3NO3/c20-15-2-1-14(27-19(21,22)23)12-16(15)24-9-7-18(8-10-24)5-3-13(4-6-18)11-17(25)26/h1-2,12-13H,3-11H2,(H,25,26)
4.3 InChlKey
WUJVPELCYCESAP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(CCC1CC(=O)O)CCN(CC2)C3=C(C=CC(=C3)OC(F)(F)F)Cl
4.5 lsomeric SMILES
-
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
