3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 0 0 0 0 0 0999 V2000
-0.7490 1.4539 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5593 1.6815 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3146 1.0831 2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7288 4.1257 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1764 -3.9961 -0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 -1.8283 -0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 -4.3378 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -0.6792 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -2.0893 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 0.0691 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0120 -0.4804 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2267 -2.6086 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8703 0.5451 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 -0.0624 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 1.7630 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9263 -3.2193 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 0.5705 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2327 -4.9253 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 0.2234 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 0.2378 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6570 2.9740 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 1.7587 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 3.0433 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 0.8090 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 0.8237 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3232 1.1092 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1270 1.9560 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 -3.3361 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 -5.2480 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -0.3573 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 -4.5931 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 -5.9165 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 -5.0177 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -0.0102 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9282 0.0206 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 3.8926 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0106 1.8279 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 1.0288 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7346 0.8081 3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1088 2.4087 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 2.6892 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 1.0372 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 39 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
16 28 1 0 0 0 0
17 22 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 24 1 0 0 0 0
19 34 1 0 0 0 0
20 25 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(3-hydroxy-4-methoxyphenyl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
4.2 InChl
InChI=1S/C20H15N3O4/c1-23-20-13(9-21-23)17(10-3-6-15(26-2)14(25)7-10)19-18(22-20)12-5-4-11(24)8-16(12)27-19/h3-9,21,25H,1-2H3
4.3 InChlKey
BGVFJHZLNUVXJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=NC3=C4C=CC(=O)C=C4OC3=C(C2=CN1)C5=CC(=C(C=C5)OC)O
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
