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
3.2972 -0.4072 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7257 2.1031 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 1.9215 -2.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 2.3537 1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 -3.3021 -0.3697 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7678 1.2565 -0.7612 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5353 -0.9949 -0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3483 -2.2537 0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2499 -0.1414 -0.5762 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8343 -0.1978 0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9619 -1.6120 1.1804 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3965 -2.0302 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 -1.6171 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 -2.8501 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 0.0636 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 -2.6355 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4851 -3.7494 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 0.3377 0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9921 1.3496 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 -0.1201 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 -2.5628 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 2.1783 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 2.4643 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 -1.4935 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 1.7079 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3889 0.9994 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 2.2829 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 3.5443 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1108 3.4049 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3090 -2.5950 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 -0.4502 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 0.4307 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 -1.5828 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3022 -2.9453 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7896 -1.2635 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 -0.9508 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 -1.9186 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -2.5819 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 -3.6327 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8224 -4.3347 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4874 -4.4586 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 0.3763 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 -1.1121 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 -3.3399 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 3.4792 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5854 -1.9463 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0305 -1.0985 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 0.8758 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4964 3.1497 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 4.1297 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 3.4736 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 4.0688 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 3.5985 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 4.1643 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0991 3.4439 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 22 2 0 0 0 0
4 25 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 25 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
20 26 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R,12S,13R,14S,19R,21S)-11-acetyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene-14-carboxylate
4.2 InChl
InChI=1S/C23H26N2O4/c1-13(26)25-17-6-4-3-5-16(17)23-8-9-24-12-14-7-10-29-20(22(27)28-2)19(21(23)25)15(14)11-18(23)24/h3-7,15,18-21H,8-12H2,1-2H3/t15-,18-,19-,20-,21-,23+/m0/s1
4.3 InChlKey
FUYJKOMPPVGKQP-BPFAVRLTSA-N
4.4 Canonical SMILES
CC(=O)N1[C@H]2[C@H]3[C@H]4C[C@H]5[C@@]2(CCN5CC4=CCO[C@@H]3C(=O)OC)C6=CC=CC=C61
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
