3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
3.0183 -2.6122 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 -2.8028 1.6936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 0.5579 -1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3121 1.8436 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 -1.6110 0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 1.6285 1.4107 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -3.8665 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 -1.7246 -0.9757 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2596 -0.3070 0.9656 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3005 -0.4127 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 0.6194 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5960 0.5868 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8609 -2.7399 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 1.6252 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 -2.7739 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 0.2893 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 -4.0382 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 2.2637 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 2.0914 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 0.0857 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 1.0379 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 3.3458 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 -4.9880 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4606 0.6465 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3722 3.1726 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 1.5949 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1595 3.7884 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 1.3808 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3607 1.3182 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -2.1988 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -0.5288 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 0.0148 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -0.5920 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 1.8761 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -4.8862 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 -4.2010 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 -0.4821 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 1.6218 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 1.1930 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 3.8270 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2812 -4.7316 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9705 -5.8291 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -5.2658 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1607 3.5351 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 2.1744 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 4.6269 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2404 0.6708 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 2.1545 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
19 25 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 39 1 0 0 0 0
22 27 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 28 2 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,8S)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
4.2 InChl
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21+/m0/s1
4.3 InChlKey
WOXKDUGGOYFFRN-HRAATJIYSA-N
4.4 Canonical SMILES
CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
4.5 lsomeric SMILES
CN1CC(=O)N2[C@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
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
