3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
1.6018 -0.2072 0.4663 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 -5.8349 0.4197 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 -1.0016 1.5400 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 2.3787 -0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 2.6536 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 3.9324 -2.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 2.7862 -2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 1.7683 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 0.4154 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 -0.1780 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 -0.3598 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1509 0.2325 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2758 1.6239 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 -1.7898 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -0.9432 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 1.4619 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2523 -0.5248 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5130 2.2118 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 -2.6562 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 -2.2741 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4779 0.0892 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6081 1.4592 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 -1.6118 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9960 2.1544 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 -0.8403 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1877 2.0524 1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 -4.0259 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0741 -3.6438 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1262 -2.1887 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 3.4627 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -1.4174 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 3.3607 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 -4.5198 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 -2.0915 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 4.0658 1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 2.8040 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 4.7911 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 4.1929 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 2.2654 -3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 2.8700 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -1.1942 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 0.3744 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -1.5977 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6408 3.2835 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 -2.2864 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 -1.6259 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3269 -0.4987 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -1.6881 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 1.7200 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 -0.3096 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 1.5127 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5608 1.9465 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 -4.7082 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -4.0313 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 -2.7127 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 4.0135 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0098 -1.3382 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 3.8311 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -2.5396 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7220 5.0851 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 33 1 0 0 0 0
4 8 2 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 23 2 0 0 0 0
15 25 1 0 0 0 0
16 24 2 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 27 1 0 0 0 0
19 45 1 0 0 0 0
20 28 2 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 52 1 0 0 0 0
23 29 1 0 0 0 0
23 48 1 0 0 0 0
24 30 1 0 0 0 0
24 49 1 0 0 0 0
25 31 2 0 0 0 0
25 50 1 0 0 0 0
26 32 2 0 0 0 0
26 51 1 0 0 0 0
27 33 2 0 0 0 0
27 53 1 0 0 0 0
28 33 1 0 0 0 0
28 54 1 0 0 0 0
29 34 2 0 0 0 0
29 55 1 0 0 0 0
30 35 2 0 0 0 0
30 56 1 0 0 0 0
31 34 1 0 0 0 0
31 57 1 0 0 0 0
32 35 1 0 0 0 0
32 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclopropyl-3-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)quinoline
4.2 InChl
InChI=1S/C31H25FNOP/c32-24-19-17-22(18-20-24)30-27-13-7-8-14-29(27)33-31(23-15-16-23)28(30)21-35(34,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-14,17-20,23H,15-16,21H2
4.3 InChlKey
MZRARJFFURJVLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2CP(=O)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)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
