3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 34 0 0 0 0 0 0 0999 V2000
1.3052 -2.7352 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -1.9317 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6788 2.3986 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 3.2196 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 -0.5006 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5733 0.8865 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1861 -0.9036 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3396 -1.3704 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 1.3422 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 1.8860 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1949 0.0857 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6466 -0.9213 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 0.4170 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8259 1.5198 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 -2.2396 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1931 2.7148 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 -3.0797 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5604 -0.2423 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 3.5986 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 -2.5710 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9550 -1.5737 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0080 0.7318 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9403 -3.0761 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2104 3.0950 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 -3.6817 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9139 -3.6824 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3272 0.5277 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 4.6704 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2904 -3.6152 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 -1.8322 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 10 2 0 0 0 0
4 19 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
13 22 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
16 19 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 30 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),7,9,11,14,16,18-octaen-13-one
4.2 InChl
InChI=1S/C17H9NO3/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/h1-7H,8H2
4.3 InChlKey
MUMCCPUVOAUBAN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
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
中文名称 |
英文名称 |
拉丁文名称 |
百部 |
Root of Japanese Stemo |
Radix Stemoe |
白兰花 |
Bailan Flower |
Michelia alba |
白叶瓜馥木 |
Glaucescent Fissistigma |
Fissistigma glaucescens [Syn. Melodorum glaucescen |
白术 |
rhizome of Largehead Atractylodes |
Rhizoma Atractylodis macrocephalae |
北美鹅掌楸 |
Yellow Poplar |
Liriodendron tulipifera |
蚕沙 |
Bombyx Mori L. |
- |
沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
楮实子 |
Broussonetiae Fructus |
- |
番荔枝 |
Custard Apple |
Annona squamosa |
浮萍 |
all-grass of Common Ducksmeat |
Herba Spirodelae |
7. 相关靶点
8. 相关疾病