3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.9564 -0.5232 -1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3747 0.6797 -0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -0.6953 -0.9043 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1016 0.1452 -0.5575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9098 -1.4829 0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9637 -0.7472 0.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8029 -2.3143 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4054 -1.4624 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 0.2417 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 1.4020 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 1.3624 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 -2.4041 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6975 1.9496 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 -0.0104 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 3.1884 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3089 0.1046 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 0.5662 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 -1.4291 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 0.4963 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 -0.7795 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 -1.5566 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1926 -2.7969 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 -3.1206 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 -2.1108 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 -0.7559 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 0.6927 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -0.3122 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 1.9207 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 2.1500 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 0.9816 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7951 -3.0904 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9491 -1.8317 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 -3.0049 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 3.5553 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3407 3.9901 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 2.9866 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 0.5574 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3654 1.0956 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 -0.4594 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 39 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 10 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 14 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1
4.3 InChlKey
PLQMEXSCSAIXGB-SAXRGWBVSA-N
4.4 Canonical SMILES
CC1CCC(C2C1CCC(=C2)C)C(=C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C(=O)O
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 |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 芦根 |
Reed rhizome |
Rhizoma Phragmitis |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
| 青蒿 |
Sweet Wormwood Herb |
Herba Artemisiae Annuae |
7. 相关靶点
8. 相关疾病
