3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 1 0 0 0 0 0999 V2000
2.5105 -3.2229 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 2.8043 1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5462 2.3983 -1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 2.4755 1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 -0.3048 -0.5490 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.4852 -1.2421 0.7251 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7766 -0.3500 0.8007 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9663 -2.2081 -0.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6516 -1.2601 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 1.0041 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 2.0218 0.6232 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1453 -0.5755 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2378 1.8970 -0.8882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4794 1.0278 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 -3.1293 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -1.9490 2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 0.7077 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -1.3598 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 1.9108 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 -3.6840 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 -2.6749 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -0.4545 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 0.7758 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4195 3.2808 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 -0.9969 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 -2.4311 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 1.9686 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 3.5706 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5156 -0.9104 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7398 -2.8625 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 -0.7655 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 -1.7983 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 0.9054 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 1.3777 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2513 3.0179 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 1.4409 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3612 1.5206 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6885 0.9527 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 -2.6277 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5818 -3.9728 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 -2.5726 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -2.5941 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 -1.2151 2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 -4.5388 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 -4.0916 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.1953 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2764 3.8078 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 3.8965 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6330 -0.9917 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3385 -0.3982 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 -2.9007 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5863 -2.4726 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2291 3.8041 -2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 3.3867 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 4.4164 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 26 1 0 0 0 0
2 19 2 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3R,5R,6S,10S)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.15,19.02,10.03,8.017,20]henicosa-1(19),13(20),17-triene-18-carboxylate
4.2 InChl
InChI=1S/C23H27NO4/c1-11-9-24-10-12-4-5-15-17-13(6-7-28-15)18(22(26)27-3)19-20(17)23(12,2)16(24)8-14(11)21(19)25/h11-12,14,16H,4-10H2,1-3H3/t11-,12-,14-,16-,23-/m1/s1
4.3 InChlKey
DTNVJGYTJYNCDT-UHCAAFETSA-N
4.4 Canonical SMILES
CC1CN2CC3CCC4=C5C(=C(C6=C5C3(C2CC1C6=O)C)C(=O)OC)CCO4
4.5 lsomeric SMILES
C[C@@H]1CN2C[C@H]3CCC4=C5C(=C(C6=C5[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)OC)CCO4
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
