3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
0.8257 -2.8608 2.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3547 -2.7111 0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4650 -0.9719 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4081 -0.6833 -1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 2.9221 -1.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 1.5274 -1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 0.8817 -0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8804 0.6164 -0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 0.1173 0.4597 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8648 -1.4729 -0.8422 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5304 0.0350 -0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9268 -0.5343 -0.1788 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6412 -2.1327 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 -1.3160 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -0.5382 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 -2.2885 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 -1.5495 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 1.5264 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2035 -1.9845 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 -0.8210 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 1.7782 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9860 0.2327 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 -1.4034 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 2.5116 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 2.2019 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 0.5743 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 3.0305 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 3.7664 1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 4.0262 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -3.6488 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 -0.8313 -2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1246 0.4389 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 -3.1364 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8687 -2.3036 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 -0.6006 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 -1.9992 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 -0.4728 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 -0.0430 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 -2.1217 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 -3.3643 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 -2.5919 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 -1.0896 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 -1.5459 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 -0.3439 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8949 -0.1959 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7969 0.9670 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 2.3227 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 2.5644 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9142 3.2691 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4857 4.5442 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 5.0063 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5248 -4.6225 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 -3.7329 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9017 -3.3524 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 -1.8787 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6625 -0.2087 -3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4862 -0.5723 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 23 1 0 0 0 0
2 30 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 31 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 27 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (1R,9S,12R,17S)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.01,9.02,7.012,17]icosa-2,4,6-triene-8,9-dicarboxylate
4.2 InChl
InChI=1S/C23H26N2O6/c1-30-19(28)23-10-9-21-8-5-11-24(14-26)18(21)22(23,13-15(27)12-21)16-6-3-4-7-17(16)25(23)20(29)31-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,21+,22+,23+/m0/s1
4.3 InChlKey
OMANQXKGUWJXTD-JBJBFBLISA-N
4.4 Canonical SMILES
COC(=O)C12CCC34CCCN(C3C1(CC(=O)C4)C5=CC=CC=C5N2C(=O)OC)C=O
4.5 lsomeric SMILES
COC(=O)[C@]12CC[C@@]34CCCN([C@@H]3[C@@]1(CC(=O)C4)C5=CC=CC=C5N2C(=O)OC)C=O
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
