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
0.7540 3.2322 2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 1.4570 -2.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 -1.9115 1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 -3.9250 0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 1.3959 -0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 -0.9740 -1.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 3.3765 0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1474 2.2629 0.1204 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0025 0.0692 -1.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1508 1.5457 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3770 -0.1171 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 0.5470 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 2.9661 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2652 0.0696 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5636 1.9605 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 -1.0204 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9644 3.3504 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 -0.8848 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 0.3494 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 -0.8576 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 -2.1913 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 -1.5711 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 3.8302 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 -1.8886 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5296 -0.3314 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 -3.2204 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 -1.2763 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -3.0383 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 -3.2048 1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 3.0283 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 0.0682 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8059 2.2863 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6232 1.0272 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1711 -1.5869 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 3.5950 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 4.0743 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 0.0224 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 1.0831 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 -2.3107 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8273 -2.3075 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 4.8697 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 3.2049 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 3.7626 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3415 -0.1193 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 -4.1275 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6627 -1.7930 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5427 -3.8043 2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 -3.0671 1.7997 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
(2S,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-KKSFZXQISA-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
