3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.5168 -1.3399 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 3.1723 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1815 0.0745 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 2.3128 -1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 2.0455 -1.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 -1.5305 0.8749 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 -0.1425 0.7620 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6374 -0.2221 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8558 -0.9639 0.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6967 0.8933 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 -0.2702 2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 0.3788 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 -0.7801 2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 0.8763 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 2.1758 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7826 1.1469 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1511 0.9461 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 -2.6709 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 2.1077 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 0.4378 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 -3.9147 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 -2.5794 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 2.3595 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 0.6895 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 1.6503 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5819 4.5073 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 -5.0671 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 -3.7317 -2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4556 0.4949 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -4.9755 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 1.9196 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 -0.0551 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 -1.7466 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 0.0430 3.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 -0.9588 2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 0.6176 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 1.8227 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 -1.6708 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 2.6754 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7774 -0.3128 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 -4.0006 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 -1.6422 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 3.1109 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0075 0.1294 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 5.1987 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 4.6582 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 4.7039 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 -6.0355 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6454 -3.6619 -3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1821 -0.2933 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 0.6439 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7736 1.4133 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 -5.8728 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4494 1.7501 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7596 2.9606 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8547 1.2643 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 15 2 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
21 41 1 0 0 0 0
22 28 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 31 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 30 2 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (1R,4S)-1-[(1R)-1-anilino-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
4.2 InChl
InChI=1S/C25H25NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-20,26H,15H2,1-3H3/t19-,20+,25-/m0/s1
4.3 InChlKey
UFPINDDCTUCUSA-DFIYOIEZSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CC(C23C=CC(O2)C(=C3C(=O)OC)C(=O)OC)NC4=CC=CC=C4
4.5 lsomeric SMILES
CC1=CC=C(C=C1)C[C@H]([C@]23C=C[C@H](O2)C(=C3C(=O)OC)C(=O)OC)NC4=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
