3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-1.0540 -2.8928 -1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 -1.9499 1.8806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 -1.9503 -1.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5009 -0.1619 -0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5126 1.5437 1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3858 2.3275 -1.0313 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.2807 -1.9349 1.6301 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 -0.0274 -0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7030 1.3950 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6825 -0.8826 -0.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1803 1.4161 0.5804 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8187 0.1622 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 0.2435 -2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8017 1.7069 -2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 -0.5822 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9483 2.6628 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 -1.5969 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 3.6670 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 -1.9530 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1840 1.3051 2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 -1.5074 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 3.7017 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 -0.1199 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 -1.9929 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 1.2058 2.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 -0.6070 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 -1.5508 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 -3.9699 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0246 0.9659 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3176 1.3765 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 1.6097 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1820 0.4025 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6965 -0.2030 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1443 -0.3643 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5336 0.0437 -2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2761 2.1382 -3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 1.8032 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0010 2.7349 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 4.2432 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3416 4.1968 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 1.3052 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 4.5962 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -2.5136 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 0.6443 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 -2.7125 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 1.1289 3.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 1.1938 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2556 -1.9357 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4095 -4.6467 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 -3.5872 -3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 -4.5217 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0401 0.5598 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7219 2.2468 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1427 1.6471 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 28 1 0 0 0 0
2 17 2 0 0 0 0
3 19 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 29 2 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
7 43 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 15 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 2 0 0 0 0
15 23 1 0 0 0 0
16 22 2 0 0 0 0
16 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
20 25 2 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 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
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-acetyloxy-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C23H24N2O5/c1-4-21-8-5-10-25-11-9-22(18(21)25)16-12-15(30-14(2)26)6-7-17(16)24-19(27)23(22,13-21)20(28)29-3/h4-8,12,18H,1,9-11,13H2,2-3H3,(H,24,27)
4.3 InChlKey
WNMYJNHYRVHLTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(C=C1)NC(=O)C3(C24CCN5C4C(C3)(C=CC5)C=C)C(=O)OC
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
