3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 1 0 0 0 0 0999 V2000
-3.7172 -0.0768 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 -2.4734 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 0.5893 0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7072 -1.3467 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 -0.9518 -0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -0.0668 0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0897 -0.7610 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 1.1288 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 0.0527 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -2.9982 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1340 -2.2190 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 2.0655 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 1.5273 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 -0.6294 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4177 -2.8060 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 -2.0087 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 -0.6278 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 3.4509 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0892 2.4345 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5595 -1.2414 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 4.3226 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9079 3.8155 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1404 0.9958 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 0.3066 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 0.7961 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 1.6642 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 -3.2554 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 -3.9307 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 -1.9830 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -2.8202 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5039 -3.8874 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 3.8552 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0151 2.0951 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2313 -1.2286 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 -1.1977 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 5.3953 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 4.4947 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 1.9755 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5541 0.2845 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7907 1.0838 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
4.2 InChl
InChI=1S/C19H17NO4/c1-22-19(21)20-7-6-12-9-15-18(24-10-23-15)17-13-5-3-2-4-11(13)8-14(20)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1
4.3 InChlKey
XBZPCDCYDZGHSV-AWEZNQCLSA-N
4.4 Canonical SMILES
COC(=O)N1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=CC=C54)OCO3
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
