3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 40 0 1 0 0 0 0 0999 V2000
2.7907 2.4217 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 -2.7506 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4992 -2.0214 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 3.2638 0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 1.9225 -0.2401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6046 0.8767 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 1.5049 0.5844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2455 -0.4956 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9641 1.2902 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 2.7552 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 0.0923 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 3.6513 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1884 -0.8724 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3053 -1.3941 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 0.3411 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 -0.9854 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 -0.2686 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 -2.1522 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -3.1382 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9363 -1.5523 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 -2.4891 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 1.9848 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 1.5294 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 2.9303 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6423 3.0268 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7905 3.9387 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 3.6002 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 4.6926 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 0.6380 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2839 0.4507 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 -2.9197 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 3.2682 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 -3.6750 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 -3.8150 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9891 -1.8162 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3073 -3.4874 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 32 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 18 2 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol
4.2 InChl
InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2
4.3 InChlKey
CKIYSMRPIBQTHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNC2C(C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)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
