3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-3.2308 3.8772 -0.0690 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 -2.4980 2.3574 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 -3.0026 -2.2193 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 -0.4236 1.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 2.0880 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 4.2483 -0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 0.3404 -0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 0.8387 0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7090 0.5209 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 0.8544 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 2.2138 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 -0.6258 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2287 1.0577 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 -1.0204 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 3.3891 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 3.5060 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 1.4913 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -1.2989 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6130 -2.0973 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1580 -2.3657 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 -2.7669 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 0.7482 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9065 -0.4253 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4050 -0.8215 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2774 -1.1163 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2745 -1.9087 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1469 -2.2036 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6454 -2.5997 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 0.0151 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 1.3559 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 0.2607 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 1.1043 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3757 1.5836 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 0.3271 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1041 0.5655 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 3.9870 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 2.2210 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 1.9665 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 5.2516 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 -0.9977 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4319 -0.1178 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9523 -3.6010 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 1.2549 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 1.4766 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 -0.2925 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8947 -0.8187 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6623 -2.2175 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4354 -2.7421 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3222 -3.4463 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 39 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(benzylamino)ethyl]-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
4.2 InChl
InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1
4.3 InChlKey
ZSSLCFLHEFXANG-GOSISDBHSA-N
4.4 Canonical SMILES
C1C(COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
4.5 lsomeric SMILES
C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
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
