3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
7.1616 -3.3894 0.1852 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1622 0.5568 -0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 3.3290 -0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 0.2256 0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3141 -1.5730 -1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 1.0577 -2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 0.6584 1.4416 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 1.8484 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2641 2.5893 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 2.3388 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 2.1835 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3106 0.9289 2.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8976 0.7793 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 -0.6691 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1138 -0.9463 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 2.2924 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 0.0345 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1923 -2.1865 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1239 -0.2658 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0756 1.3676 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2592 -2.4650 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2107 -1.4820 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 1.7067 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9120 -0.2777 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0755 -0.6482 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -0.4242 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 0.7993 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0054 -1.7992 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2350 -1.3479 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0499 -2.7236 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -2.4983 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 3.6554 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5207 3.0711 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 2.4971 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 2.2309 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 2.9037 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5106 0.1819 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 0.8611 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 0.6150 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 0.0329 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3318 -0.7451 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 -1.4419 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 0.9451 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0418 0.9955 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 -2.9450 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 -3.4220 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 2.6112 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9895 0.2346 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9205 -0.4185 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 -1.9825 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1083 -1.1903 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 -3.6207 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 27 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide
4.2 InChl
InChI=1S/C23H21FN2O5/c24-15-2-4-19-17(10-15)18(27)11-22(31-19)23(28)25-16-5-7-26(8-6-16)12-14-1-3-20-21(9-14)30-13-29-20/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
4.3 InChlKey
HHCYCBKPWYJVEB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NC(=O)C2=CC(=O)C3=C(O2)C=CC(=C3)F)CC4=CC5=C(C=C4)OCO5
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
