3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
4.2629 6.3581 -0.4846 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.5020 0.7654 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 -2.6692 -2.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 -3.2632 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 0.5816 1.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 -2.6022 1.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 0.5059 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0721 -0.3916 -0.5843 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 0.3513 -0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0605 -4.7091 1.7753 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 1.5114 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4889 0.3016 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0936 0.9771 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 -0.7475 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 -0.0481 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3205 0.8704 2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8358 1.4539 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8795 -0.9521 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8035 -1.0183 -0.0826 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5226 -1.2716 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -0.7173 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 -1.9919 -0.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5046 -2.0597 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 -1.7468 -2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 -2.1791 -2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 -2.3035 -2.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9267 1.0418 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 -3.4461 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 2.4486 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4398 3.3793 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4515 2.8387 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 4.7000 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 4.1595 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -5.2174 3.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 5.0901 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1230 2.5095 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8388 -0.0464 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 1.2443 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5703 1.9362 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9029 1.1448 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 -1.7335 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6708 -0.8188 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 0.3866 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -0.9509 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5043 1.5284 2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0243 -0.1150 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8882 0.8626 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2996 2.4292 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 -1.1819 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 -1.6032 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -0.0902 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 -1.9669 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1026 -1.2445 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 -2.9194 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -2.9286 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 0.8084 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -5.3164 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 3.0960 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3702 2.1407 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 5.4252 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9248 4.4625 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 -6.1136 2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 -5.4836 3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 -4.4755 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
9 56 1 0 0 0 0
10 28 1 0 0 0 0
10 34 1 0 0 0 0
10 57 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 35 2 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate
4.2 InChl
InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1
4.3 InChlKey
NDEBZCZEAVMSQF-GOTSBHOMSA-N
4.4 Canonical SMILES
CNC(=O)OC1COC2=C(C1NC(=O)C3=CC=C(C=C3)F)C=C(C=C2)N4CCN(CC4)C5COC5
4.5 lsomeric SMILES
CNC(=O)O[C@H]1COC2=C([C@@H]1NC(=O)C3=CC=C(C=C3)F)C=C(C=C2)N4CCN(CC4)C5COC5
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
