3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 36 0 0 0 0 0 0 0999 V2000
0.5241 -0.0556 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7938 -0.1275 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6605 -0.9339 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0153 1.2817 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 1.2082 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9135 -0.2880 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 -0.5826 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 0.8559 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8462 2.3833 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8513 -2.3060 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 2.1787 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2204 2.1600 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 -1.9756 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 0.4052 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -1.5606 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 1.7699 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1571 0.6896 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 -1.7026 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7308 -0.5793 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 3.3948 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 -3.0098 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 3.2358 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 3.0259 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 -2.4100 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 0.1243 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 -2.4719 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3093 -3.8985 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 2.5209 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8169 1.5556 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 -2.6946 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 -0.6882 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 2 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 15 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 18 2 0 0 0 0
9 12 2 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
4.2 InChl
InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H
4.3 InChlKey
KHNYNFUTFKJLDD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC5=C4C3=CC=C5
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
