3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 42 0 0 0 0 0 0 0999 V2000
1.9631 -2.8640 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 1.6461 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 2.4525 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 0.0974 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0201 -1.3005 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 -0.6763 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 -1.6461 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 1.0753 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8062 0.4201 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 0.6392 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5867 -1.2618 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 -2.3188 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 -1.9835 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 -0.3719 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 1.7365 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3127 -2.6180 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 2.7292 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9141 -0.6251 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 0.9359 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7051 1.9901 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1638 -1.4575 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 4.0466 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 -3.3674 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 -2.8130 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 2.6044 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 -3.5017 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 0.0023 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0429 0.0017 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 -1.3714 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6691 1.1519 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 3.0145 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0709 -2.0798 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1830 -1.0545 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0711 -2.0798 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2718 4.1638 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 4.1632 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 4.8491 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 18 2 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 23 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
21 32 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
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9,17-trimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaene
4.2 InChl
InChI=1S/C20H15NO2/c1-10-5-4-6-14-13(10)7-8-15-17(14)18-20(23-12(3)21-18)16-11(2)9-22-19(15)16/h4-9H,1-3H3
4.3 InChlKey
IVRVVMSJCWUYKG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC3=C(C2=CC=C1)C4=C(C5=C3OC=C5C)OC(=N4)C
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
