3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
6.8023 -1.8580 0.3469 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8729 1.2670 0.4559 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 4.5152 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 -3.7043 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 3.2502 -0.8391 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4588 0.0633 0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 2.7961 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 3.3229 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 2.1089 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 2.4074 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1988 1.2570 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2927 3.9251 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 1.8247 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 2.7775 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 4.7173 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 -0.9708 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 -0.4727 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 -2.1947 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1234 -1.6692 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 -2.6318 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 -2.9093 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3568 -1.9033 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7993 -2.6330 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5433 -1.0715 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 -1.7819 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 -1.3179 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 -3.2223 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8652 -0.0350 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 -1.5204 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4713 -0.5282 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 -2.9609 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9902 0.7548 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 -2.1100 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7932 0.5081 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 2.0623 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1006 1.8805 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 0.9896 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3592 4.4703 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 4.6505 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 3.5258 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4862 2.3120 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 1.4906 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0324 0.9404 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 2.7331 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2627 1.7619 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 3.4102 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 5.1556 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4073 4.6697 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 5.4134 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5203 -1.2742 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 -0.5441 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 0.3277 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 -0.7569 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 4.2511 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 -3.7841 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 -2.7691 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 -1.3137 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1081 -2.1221 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 -3.8875 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 0.1697 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 -0.8566 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0966 -0.7196 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 -3.4193 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2409 1.5621 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 34 1 0 0 0 0
3 5 1 0 0 0 0
3 54 1 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 57 1 0 0 0 0
26 30 1 0 0 0 0
26 58 1 0 0 0 0
27 31 2 0 0 0 0
27 59 1 0 0 0 0
28 32 2 0 0 0 0
28 60 1 0 0 0 0
29 33 2 0 0 0 0
29 61 1 0 0 0 0
30 34 2 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]piperidin-4-one
4.2 InChl
InChI=1S/C28H30F2N2O2/c1-27(2)15-23(28(3,4)32(27)34)18-31-16-21(13-19-5-9-24(29)10-6-19)26(33)22(17-31)14-20-7-11-25(30)12-8-20/h5-15,34H,16-18H2,1-4H3/b21-13+,22-14+
4.3 InChlKey
PWZQFTQMMAIRRM-JFMUQQRKSA-N
4.4 Canonical SMILES
CC1(C=C(C(N1O)(C)C)CN2CC(=CC3=CC=C(C=C3)F)C(=O)C(=CC4=CC=C(C=C4)F)C2)C
4.5 lsomeric SMILES
CC1(N(C(C(=C1)CN2C/C(=C\C3=CC=C(C=C3)F)/C(=O)/C(=C/C4=CC=C(C=C4)F)/C2)(C)C)O)C
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
