3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
0.9982 -2.6655 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 -1.7522 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 3.6078 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 1.2692 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 3.1769 0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 0.9331 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 -0.4045 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 1.9925 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 1.3911 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 -0.6454 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2319 0.4716 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 1.7972 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 -1.3129 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 2.8683 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 0.5136 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5211 -0.8543 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 -1.9424 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 0.2387 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2571 -2.1454 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 -1.0586 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -3.3275 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 -2.1514 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4161 2.6541 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 4.1050 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 0.8632 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2745 -2.8392 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 -3.1556 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1944 -1.2373 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2011 -2.7908 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 -3.4283 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 -4.3286 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4159 0.9103 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2975 -2.6255 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8728 -2.8776 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 -1.2908 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
4.2 InChl
InChI=1S/C17H13NO4/c1-21-13-7-10-14-11(18-17(10)20)6-9-8(4-3-5-12(9)19)15(14)16(13)22-2/h3-7,19H,1-2H3,(H,18,20)
4.3 InChlKey
KUZNZVMKXPBYIB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C=CC=C(C3=CC4=C2C(=C1)C(=O)N4)O)OC
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
