3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
1.1831 1.8492 0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 -1.8255 1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 -0.5112 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 -1.5164 -1.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 0.0519 0.6949 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 1.2078 -0.3508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9608 -0.2503 -0.1747 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3708 -0.0530 0.4173 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5226 1.4797 0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0003 1.2045 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0902 -0.8009 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 1.8417 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 1.9904 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 -0.1706 1.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4281 -0.7865 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 0.9293 2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5931 -0.3192 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8615 -1.5635 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 0.7878 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7606 -1.1527 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9053 -1.7007 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4128 0.6505 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0359 -0.7485 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6810 -0.5938 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 -0.8223 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 -0.3925 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 1.9382 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5270 1.0277 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 2.1193 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 2.0502 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 2.3543 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 -1.1101 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 1.9421 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 0.7696 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9373 0.9173 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 -2.4330 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1862 1.7778 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6348 -2.2397 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8069 -0.8446 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1136 -2.6692 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0144 1.5130 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 0.3384 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9970 -1.0340 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9068 -1.2218 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4929 -0.7003 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (1S,5R,7R)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
4.2 InChl
InChI=1S/C19H21NO4/c1-3-23-18(22)15-14-9-10-19(24-14)11-20(17(21)16(15)19)12(2)13-7-5-4-6-8-13/h4-10,12,14-16H,3,11H2,1-2H3/t12?,14-,15?,16+,19-/m1/s1
4.3 InChlKey
ILQMKZPYGIFLIP-XWNLMSGQSA-N
4.4 Canonical SMILES
CCOC(=O)C1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(C)C4=CC=CC=C4)O2
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
