3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-1.7311 -1.2934 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8278 -0.2897 -0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0123 -1.3435 -0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -0.2754 -0.1549 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4055 0.9683 0.4039 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5797 -0.6245 0.5866 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7160 2.2811 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 0.2902 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 2.4495 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 -2.0055 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 1.6350 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 0.7284 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -0.6048 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 -0.7382 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -2.0000 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 -3.2485 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 2.4914 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7214 1.5796 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5211 -0.1790 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 0.8901 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 -0.5568 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 3.1148 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5704 2.3704 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5021 2.2275 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 3.5157 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 -2.8510 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0070 -3.1640 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -4.1234 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -3.4446 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 3.1094 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 1.9369 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 3.1567 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5660 2.6519 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6753 1.2312 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13-,14-/m0/s1
4.3 InChlKey
SKNVIAFTENCNGB-BPNCWPANSA-N
4.4 Canonical SMILES
CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C
4.5 lsomeric SMILES
CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C
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 |
| 岩香菊 |
Lavandulaleaf Chrysanthemum |
Chrysanthemum lavandulifolium |
7. 相关靶点
8. 相关疾病
