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
-0.7505 3.2326 2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0223 1.4582 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1891 -1.9061 1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4332 -3.9194 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5469 1.3952 -0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 -0.9817 -1.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 3.3792 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 2.2619 0.1205 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0017 0.0674 -1.2873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1537 1.5441 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 -0.1217 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 0.5430 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 2.9669 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2662 0.0650 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 1.9613 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9118 -1.0199 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9573 3.3523 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 -0.8911 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3172 0.3467 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -0.8550 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0510 -2.1908 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6844 -1.5770 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 3.8354 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 -1.8841 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5328 -0.3333 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -3.2178 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7116 -1.2793 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 -3.0337 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 -3.1983 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 3.0263 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 0.0661 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 1.0275 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 2.2843 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 -1.5953 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 4.0743 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 3.5988 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5208 0.0249 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 1.0819 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -2.3117 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 -2.3145 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4096 4.8750 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 3.7682 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 3.2115 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3463 -0.1193 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0069 -4.1251 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6644 -1.7953 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9065 -3.0585 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 -3.7981 2.6888 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,8R)-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-/m1/s1
4.3 InChlKey
WOXKDUGGOYFFRN-IIBYNOLFSA-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
