3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 58 0 1 0 0 0 0 0999 V2000
2.5831 -0.9716 1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 -2.9036 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -1.3330 2.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 -2.4048 -0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -0.8225 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 1.3339 0.4212 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8952 -0.2477 -0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3099 0.7422 0.0372 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4474 -0.5629 -0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6668 0.8762 -0.6731 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1047 -0.5543 -1.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3031 -1.5855 0.4642 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6863 0.5178 1.5551 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8488 -1.5084 0.1045 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2147 0.4043 1.5124 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2563 -0.8610 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 -1.0213 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -0.8692 1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7547 1.7792 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 -0.5377 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9469 1.3810 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 1.1723 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5202 0.0912 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 3.1584 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9750 -1.1252 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1674 1.9511 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 3.9427 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 3.3434 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 -3.3852 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 1.5861 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 1.2744 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 -2.5090 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 0.7003 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -0.0478 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7996 -1.7654 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 -2.0722 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -0.4524 -3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 0.0382 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 -1.5536 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 2.1824 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 1.6877 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 -0.6261 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4849 0.3049 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4157 -3.4261 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 3.6237 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 1.5296 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 5.0260 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 3.9697 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 -4.3491 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 -3.4662 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 -3.1272 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 44 1 0 0 0 0
3 18 2 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 25 2 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 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 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R,4R,5R,7R,12S,15S,23R)-4-hydroxy-3-oxo-6-oxa-8,16-diazaoctacyclo[10.10.1.01,15.02,7.04,15.05,12.08,23.017,22]tricosa-17,19,21-triene-16-carboxylate
4.2 InChl
InChI=1S/C22H22N2O5/c1-28-18(26)24-12-6-3-2-5-11(12)21-13-14(25)22(27)17-19(8-9-20(21,22)24)7-4-10-23(16(19)21)15(13)29-17/h2-3,5-6,13,15-17,27H,4,7-10H2,1H3/t13-,15+,16-,17+,19-,20-,21-,22-/m0/s1
4.3 InChlKey
AUMGCCWGBQMREO-LWGLUAOQSA-N
4.4 Canonical SMILES
COC(=O)N1C2=CC=CC=C2[C@@]34[C@]15CC[C@]67[C@@H]3N(CCC6)[C@H]8[C@@H]4C(=O)[C@@]5([C@@H]7O8)O
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
