3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-4.4198 -0.6532 0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -2.6292 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 -2.8073 1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0537 -2.4520 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8945 2.6880 -0.1502 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3338 -1.2858 -0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 1.0069 -0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0135 1.9319 0.7547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7246 0.1974 1.1708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7460 1.1754 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 1.7057 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 1.0482 0.4135 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2722 -0.4509 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 3.0011 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 1.9413 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -0.7836 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2805 0.7314 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 0.1992 -0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5276 -0.6305 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 1.5809 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3538 -2.1879 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9526 1.0632 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 -1.1514 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 1.0517 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8425 -0.2980 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 -3.9924 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 2.6565 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 -0.3471 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 0.6357 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 1.8783 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 1.9397 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 1.0845 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 1.7011 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5807 3.3513 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6683 3.8004 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 2.6981 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 1.3237 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4441 -0.4429 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2501 -2.2902 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 2.6295 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 1.6330 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 0.4394 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3614 1.7586 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4202 1.6940 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 -1.2062 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 -0.6686 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -2.6200 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 -4.6594 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 -4.1336 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 -4.2237 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 45 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 21 2 0 0 0 0
4 23 1 0 0 0 0
4 47 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1
4.3 InChlKey
GNCUCBQZLQLSOF-IGWMUPSQSA-N
4.4 Canonical SMILES
CC(C1CN2CCC34C2CC1C(=C3NC5=C4C=CC=C5O)C(=O)OC)O
4.5 lsomeric SMILES
C[C@@H]([C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC)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
