3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 52 0 1 0 0 0 0 0999 V2000
0.7421 -3.2407 2.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -1.4628 -2.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 1.8976 1.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 3.9078 0.6241 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 -1.4008 -0.8688 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3011 0.9839 -1.2751 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 -3.3830 0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 -3.8294 0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 -2.2624 0.1281 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0062 -0.0717 -1.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1572 -1.5367 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3724 0.1232 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -0.5354 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 -0.0523 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -2.9728 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9189 1.0137 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -1.9677 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4670 0.9006 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 -3.3597 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6128 0.8486 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3163 -0.3266 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 2.1828 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 1.5907 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 1.8758 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5292 0.3573 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 3.2080 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 1.3004 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5858 3.0239 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8285 3.1877 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 -3.0242 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 -0.0723 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 -1.0197 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 -2.2719 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 1.5941 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2264 -4.0801 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 -3.5985 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -0.0300 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1955 -1.0591 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5183 2.3039 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 2.3258 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3438 0.1490 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 4.1141 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 -3.0751 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -4.5958 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 1.8197 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 3.0446 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 3.7897 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 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 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
18 23 2 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
24 28 2 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,8R)-6-amino-2-(1,3-benzodioxol-5-yl)-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/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1
4.3 InChlKey
VUKJGAVIWMPOOJ-FOIQADDNSA-N
4.4 Canonical SMILES
C1C2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)N
4.5 lsomeric SMILES
C1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)N
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
