3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 0 0 0 0 0 0999 V2000
-4.9728 4.7451 -0.3324 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9456 4.0483 -2.1178 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1128 4.0227 -2.0374 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 4.7451 0.3324 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1128 4.0227 2.0375 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 4.0483 2.1178 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8536 -1.0409 2.0617 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1258 1.0010 2.7406 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2505 0.2679 1.0300 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8535 -1.0408 -2.0617 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1258 1.0010 -2.7406 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2505 0.2679 -1.0300 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 0.1366 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 0.1367 -1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5985 -1.5575 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 -1.5575 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7157 -2.4054 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 -2.4053 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -0.6852 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -0.6851 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 -0.6488 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -0.6488 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 -2.3681 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 -2.3682 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 -1.4842 -1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 -1.4842 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 0.2493 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8814 0.2494 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 -3.2895 -1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 -3.2895 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0152 -3.2160 -3.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -3.2160 3.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 -0.1739 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8901 -0.1739 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 1.5339 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 1.5339 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 -4.1246 -2.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 -4.1246 2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 -4.0879 -3.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 -4.0878 3.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9356 0.6904 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9356 0.6904 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 2.3982 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9598 2.3982 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9705 1.9765 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 1.9764 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9969 3.7731 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9969 3.7732 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0165 0.2389 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0165 0.2388 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -1.4526 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 -1.4525 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -3.3593 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 -3.3591 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 -3.2045 -4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 -3.2044 4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 -1.1774 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8595 -1.1772 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 1.8597 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1242 1.8597 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 -4.8038 -3.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9855 -4.8038 3.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 -4.7384 -4.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 -4.7383 4.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 0.0125 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 0.6875 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7857 2.6502 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7856 2.6502 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 47 1 0 0 0 0
2 47 1 0 0 0 0
3 47 1 0 0 0 0
4 48 1 0 0 0 0
5 48 1 0 0 0 0
6 48 1 0 0 0 0
7 49 1 0 0 0 0
8 49 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 0 0 0 0
11 50 1 0 0 0 0
12 50 1 0 0 0 0
13 19 1 0 0 0 0
13 65 1 0 0 0 0
14 20 1 0 0 0 0
14 66 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 23 1 0 0 0 0
17 29 2 0 0 0 0
18 24 1 0 0 0 0
18 30 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 31 2 0 0 0 0
24 26 1 0 0 0 0
24 32 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 33 2 0 0 0 0
27 35 1 0 0 0 0
28 34 2 0 0 0 0
28 36 1 0 0 0 0
29 37 1 0 0 0 0
29 53 1 0 0 0 0
30 38 1 0 0 0 0
30 54 1 0 0 0 0
31 39 1 0 0 0 0
31 55 1 0 0 0 0
32 40 1 0 0 0 0
32 56 1 0 0 0 0
33 41 1 0 0 0 0
33 57 1 0 0 0 0
34 42 1 0 0 0 0
34 58 1 0 0 0 0
35 43 2 0 0 0 0
35 59 1 0 0 0 0
36 44 2 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
37 61 1 0 0 0 0
38 40 2 0 0 0 0
38 62 1 0 0 0 0
39 63 1 0 0 0 0
40 64 1 0 0 0 0
41 45 2 0 0 0 0
41 49 1 0 0 0 0
42 46 2 0 0 0 0
42 50 1 0 0 0 0
43 45 1 0 0 0 0
43 47 1 0 0 0 0
44 46 1 0 0 0 0
44 48 1 0 0 0 0
45 67 1 0 0 0 0
46 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
4.2 InChl
InChI=1S/C36H18F12O2/c37-33(38,39)21-9-19(10-22(15-21)34(40,41)42)27-13-17-5-1-3-7-25(17)29(31(27)49)30-26-8-4-2-6-18(26)14-28(32(30)50)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h1-16,49-50H
4.3 InChlKey
PGXMYJSTCAQJBY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)O)O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
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
