3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
4.6700 -4.2632 1.0288 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 2.2694 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -2.2675 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 3.0269 1.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 -1.4734 -2.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 -1.1264 2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 1.6251 -0.8033 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 2.8879 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 2.6531 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 2.3395 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 0.2645 0.6448 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2152 3.2141 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 2.9004 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 2.6680 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 -0.3307 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 0.3483 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5135 1.7285 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2768 -0.2116 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3071 -1.7327 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 -2.2162 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 2.3330 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3567 -1.6631 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 -0.5614 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2816 2.4290 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4994 3.7580 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 -1.2283 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 -0.7350 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 -2.0249 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -2.1064 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 -2.6910 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 -2.8545 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4350 -3.4389 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 -3.5205 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 3.9700 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 3.1077 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 1.5775 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 1.2439 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 2.5569 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5040 0.2623 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1641 4.3084 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 2.9670 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 2.4324 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 3.9760 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7883 3.1429 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0042 1.5926 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0251 0.2161 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5567 0.0854 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3341 -2.0932 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 -2.1521 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6851 -3.3099 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 -1.9112 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3738 2.1048 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 4.2947 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 4.3061 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 3.7865 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 -0.2966 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -2.6307 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 -2.9231 -3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 -4.1003 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 22 2 0 0 0 0
4 24 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 26 2 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
27 56 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclohexyl (4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
4.2 InChl
InChI=1S/C26H26ClNO5/c1-14-22(26(31)33-16-6-3-2-4-7-16)23(24-19(28-14)8-5-9-20(24)29)18-13-32-21-11-10-15(27)12-17(21)25(18)30/h10-13,16,23,28H,2-9H2,1H3/t23-/m0/s1
4.3 InChlKey
FVGBKSWUZOADTE-QHCPKHFHSA-N
4.4 Canonical SMILES
CC1=C([C@@H](C2=C(N1)CCCC2=O)C3=COC4=C(C3=O)C=C(C=C4)Cl)C(=O)OC5CCCCC5
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
