3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
3.9989 1.4957 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 2.9207 0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 -2.5323 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 -1.2751 0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 -0.4859 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 0.9169 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 -1.1788 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 -1.2325 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -0.4401 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 0.9673 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 1.6976 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 -0.5590 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6285 1.5759 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 0.8347 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 -2.6261 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 -1.0879 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3494 1.6969 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 -3.2171 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 -0.3614 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 1.0282 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 1.8624 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6799 2.6605 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 -3.2748 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4654 -2.1727 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 2.7825 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -4.2965 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 -0.8842 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4973 1.5905 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0253 -2.2820 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 -0.7594 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5746 2.3311 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9874 2.5844 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 0.9829 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 11 2 0 0 0 0
3 7 2 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
15 18 2 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-amino-11-methoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
4.2 InChl
InChI=1S/C17H12N2O2/c1-21-13-8-12-14-11(15(13)18)6-7-19-16(14)9-4-2-3-5-10(9)17(12)20/h2-8H,18H2,1H3
4.3 InChlKey
DVXISAIJCXZAQX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C(=C1)C(=O)C4=CC=CC=C4C3=NC=C2)N
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
