3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
-2.8149 1.2567 1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 1.4374 -1.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1055 0.3797 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3339 1.8873 -1.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7181 -2.4390 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0842 -4.2064 -0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 1.8552 0.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 2.4161 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 2.0752 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 1.4022 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 3.5820 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 0.9112 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 3.0909 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 2.9295 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 1.5603 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 1.4172 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 0.7662 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 -0.5969 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 1.6598 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5638 -1.0477 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6397 -0.1767 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4041 1.1928 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 -1.5617 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9911 -0.1691 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9473 -0.7387 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0646 -2.0658 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7742 -1.2900 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9394 -2.9977 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1235 0.1715 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 -1.0278 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2816 -2.5941 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7227 -2.0696 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0096 -3.6360 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2302 -3.3737 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 1.9028 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 2.5969 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 0.5320 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 1.8570 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5968 4.2607 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1556 4.1667 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 0.2327 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 0.3179 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1176 2.6486 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 3.9466 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9544 3.6613 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 3.4190 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6001 1.3817 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 2.7266 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1987 1.9240 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 -1.7685 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4028 -1.1795 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 -2.5066 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 -0.5388 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6707 0.6119 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0158 -2.5155 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3454 0.7271 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0294 -0.3839 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9313 0.8842 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3878 -0.0156 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3310 -2.8108 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6727 -1.8655 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6260 -4.6514 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7968 -4.1848 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 28 2 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 22 2 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4,8-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C27H29NO6/c1-17-14-24(29)34-25-18(2)23(13-12-22(17)25)33-26(30)21-10-8-19(9-11-21)15-28-27(31)32-16-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-16H2,1-2H3,(H,28,31)
4.3 InChlKey
UTWWJRALOAMHEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2C)OC(=O)C3CCC(CC3)CNC(=O)OCC4=CC=CC=C4
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
