3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
2.4729 -1.5878 -1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0263 2.4648 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0729 -0.1643 -0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 1.2473 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5285 -0.9517 -0.7634 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 1.2632 0.0184 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2925 0.6002 -1.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0323 -1.1638 -0.3493 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7419 0.1469 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 1.5406 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 -0.5249 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 1.4926 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0830 1.7062 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5092 1.2016 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 0.7812 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3421 -0.4662 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9445 1.0763 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -2.0803 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5281 -0.0280 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 2.1706 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0604 -3.3933 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 -0.0872 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1293 2.1230 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6836 1.0107 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 -4.2542 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 -4.1236 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 1.8444 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 1.3324 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 -1.7115 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 0.0950 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 -0.8417 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 2.6168 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 1.2304 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7508 0.7905 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 2.5144 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5001 0.8632 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6327 2.1039 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6617 -1.8489 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -1.6149 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3458 3.0448 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3264 -0.9525 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7646 2.9647 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7474 0.9953 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 -3.6820 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 -4.6758 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 -5.0755 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 -4.9150 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6399 -4.5933 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 -3.5060 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,15S)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
4.2 InChl
InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1
4.3 InChlKey
LQXCSIKDOISJTI-BZSNNMDCSA-N
4.4 Canonical SMILES
CC(=CC1C2=C(CC3N1C(=O)C4CCCN4C3=O)C5=CC=CC=C5N2)C
4.5 lsomeric SMILES
CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=CC=CC=C5N2)C
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
