3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-5.3381 1.0129 0.5990 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 2.0036 -1.3165 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 3.1613 0.4457 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 0.1750 2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 -2.5871 1.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 1.1868 -1.2977 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 -2.3624 2.7808 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 -3.8441 1.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 -4.5439 -2.4269 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 1.8352 1.0073 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0827 1.4936 1.4672 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7193 0.9776 -0.2360 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3148 1.6377 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 0.2781 2.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 0.0344 3.1943 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0582 1.5405 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 1.3639 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 1.2789 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -1.3719 3.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 1.7311 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 1.4255 -2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 1.7734 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 2.2620 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 0.5710 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 1.6244 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5334 2.5388 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4759 0.8479 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 1.9811 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 1.8318 -1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 -2.9042 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0406 -4.5530 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0695 -3.7984 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -3.8420 -3.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -4.7595 -2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 2.8954 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 2.2180 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -0.0895 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 2.4135 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 1.7962 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7425 0.2291 3.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5123 -0.4914 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 0.7560 3.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 0.9005 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 -1.5246 3.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -1.5324 4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 1.8497 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2199 1.3127 -3.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 2.8473 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0950 -0.2070 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 1.6593 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8067 -2.6938 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 3.3085 -3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3372 0.2956 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6294 2.0478 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 -4.0321 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0764 -4.6947 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 -5.5382 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1328 -3.6638 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -2.7916 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8903 -4.4312 -4.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 -2.8584 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 -3.7027 -3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 -5.1726 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 -3.8335 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 -5.5077 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 30 2 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
7 51 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 55 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
29 54 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
4.2 InChl
InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
4.3 InChlKey
MARIUIDCPUZLKZ-FUKQBSRTSA-N
4.4 Canonical SMILES
CN(C)CCNC(=O)NCC1CCC2C(NC3=C(C2O1)C=C(C=C3)C(F)(F)F)C4=CC=CC=C4
4.5 lsomeric SMILES
CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](NC3=C([C@H]2O1)C=C(C=C3)C(F)(F)F)C4=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
