3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
4.3967 -1.0205 -1.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 1.2038 -1.6601 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0334 0.4550 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 -1.4920 -0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 0.2775 -0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2729 -0.3209 0.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6102 0.4628 0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2648 -0.4827 0.4486 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9209 1.7886 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 -1.8486 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 1.9641 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 2.5638 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 0.1248 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 -2.5756 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 -1.9881 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 0.0899 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 -0.0413 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 0.2915 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 -0.1312 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -2.7721 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 0.4224 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5386 1.6282 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9577 -0.3389 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 1.7396 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 -0.1984 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 -0.3340 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 1.9092 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 2.2794 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -2.2670 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5539 -2.1091 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2936 2.5441 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 2.1040 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 3.5995 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 2.6246 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 -0.9163 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 0.6884 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 0.5019 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9915 -2.4980 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 -3.6440 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8586 -0.3024 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 1.1707 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 0.0130 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6105 0.5723 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0140 -1.0731 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 0.3591 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 -1.1951 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -2.4090 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7446 -3.8362 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 -1.1532 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 2.4279 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6569 1.9302 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8424 2.5058 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 49 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 21 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
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,22,23)/t15-,16+,19+,20-/m0/s1
4.3 InChlKey
FHQSDRHZGCMBKG-FIYPYCPBSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(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 |
| 蓖麻子 |
Castor Seed |
Semen Ricini |
| 侧柏叶 |
leafy twigs of Oriental Arborvitae |
Cacumen et Folium Biotae |
7. 相关靶点
8. 相关疾病
