3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
7.4750 -1.0884 -2.3896 F 0 0 0 0 0 0 0 0 0 0 0 0
8.9673 -0.7334 -0.8363 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9936 -2.6812 -0.9896 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6710 -0.7695 1.9334 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 -1.4069 1.2404 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 -0.2359 3.0574 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8827 -4.4211 0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 -2.9468 1.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 0.8222 1.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8489 0.7330 -0.8564 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2131 0.2070 -0.7423 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1551 -0.2725 -1.6675 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5102 -0.0719 -2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 -0.3901 -2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 -1.0848 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 -1.6168 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 -2.1808 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2031 1.0945 0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0747 -3.1905 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 1.6671 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 2.0651 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 1.0222 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 2.8366 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 1.5408 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7151 -0.8829 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 0.3899 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5267 0.6369 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3989 -1.6200 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 1.1275 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -1.1228 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 3.3658 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 2.7301 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 0.9053 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 1.4346 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8146 -1.3580 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 3.2488 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 2.6041 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 -0.3569 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9334 0.9411 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 0.0687 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9250 0.8207 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2236 -0.8895 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1260 -1.3770 -3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9112 0.3532 -3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3047 -1.4721 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0726 -0.8441 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 -1.5147 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 -2.3488 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8471 -2.6908 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0982 0.2190 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3964 2.9274 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5573 2.4592 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 1.5849 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 0.1470 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 3.3514 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0288 -1.1201 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7098 -5.0971 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 0.6122 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 0.9164 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4548 1.1503 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5316 -2.6977 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 -1.4812 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6737 0.9932 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2601 2.2069 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 -1.4027 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 -1.6304 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 4.2806 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1723 4.1630 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 3.0386 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 38 1 0 0 0 0
5 38 1 0 0 0 0
6 38 1 0 0 0 0
7 19 1 0 0 0 0
7 57 1 0 0 0 0
8 19 2 0 0 0 0
9 26 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 31 2 0 0 0 0
23 55 1 0 0 0 0
24 32 2 0 0 0 0
24 33 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 35 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
32 36 1 0 0 0 0
33 34 2 0 0 0 0
33 38 1 0 0 0 0
34 37 1 0 0 0 0
36 37 2 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
4.2 InChl
InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18?,19?,20?,21?,22?/m1/s1
4.3 InChlKey
PZASAAIJIFDWSB-WMHNCSEASA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O
4.5 lsomeric SMILES
C[C@H](C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)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
