3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-1.5885 -0.7100 -0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 1.7190 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 0.4125 0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 -2.5408 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6696 3.6139 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 -1.2465 0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3567 0.6682 -0.6601 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9455 -1.9565 -0.7631 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3381 -0.6922 -0.8706 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1140 0.7490 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 0.2357 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4402 -1.9408 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 1.8276 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 -1.3227 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6247 0.9942 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3870 -3.4246 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 0.0696 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 1.7567 -2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 3.1631 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8328 2.4523 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -1.8309 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 2.6845 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 -2.0664 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 2.4440 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -2.9430 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3798 -1.4834 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9868 -0.6323 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0885 0.7820 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5606 -1.7366 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -1.4662 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 -0.7876 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 0.1615 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 1.7551 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 -2.8100 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -2.1247 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 -1.5585 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 -2.0308 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 -3.9358 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4358 -3.5099 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2563 -3.9680 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 2.7011 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 1.5102 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 1.0117 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1995 3.4789 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 3.9846 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 3.1354 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8958 3.0095 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 2.8558 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4025 2.6509 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0898 3.0194 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 1.3820 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 2.7492 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3183 -3.0905 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 -3.9264 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -2.4917 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0127 -1.6455 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8672 -1.1352 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3110 -0.4031 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 0.3187 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 17 2 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1
4.3 InChlKey
IQWVFAXBJQKUDH-TXCQZRSTSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]([C@H]2CC(=O)C(=C2C[C@@H]1C(C)(C)OC(=O)C)C)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 |
| 化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
| 华南鹤虱 |
Japanese Hedgeparsley |
Torilis japonica |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
7. 相关靶点
8. 相关疾病
