3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
4.3084 -0.8118 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2130 1.4019 -1.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4220 2.4883 0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 0.2367 -0.0997 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0747 -0.2493 0.7129 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3532 0.6331 0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4331 -0.6129 0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5785 1.7407 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3147 -1.7667 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0087 2.1172 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 2.6102 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9762 0.0665 -1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0846 -2.5840 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -2.1048 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -0.1549 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 0.2324 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 0.4850 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 -0.8587 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 -2.9633 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2741 -0.4188 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7591 -1.1920 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0043 0.5998 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3176 1.1055 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7991 -0.1273 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 -0.4489 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 1.8555 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 2.1475 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 -2.1096 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 -2.0300 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8708 2.7621 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 2.2607 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 3.6373 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 2.6680 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1564 -0.9720 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 0.3969 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 0.6623 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9221 -2.4976 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 -3.6443 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 -0.3348 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 0.9230 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3074 0.9135 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 0.2773 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8447 -0.7752 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 -0.5876 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9072 -1.9484 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 -2.6707 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -4.0118 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7256 -0.9296 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8072 -1.0149 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 -0.9495 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 -2.2678 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6131 1.1114 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1398 0.5877 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 1.0074 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7209 2.9564 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 48 1 0 0 0 0
2 17 2 0 0 0 0
3 23 1 0 0 0 0
3 55 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1
4.3 InChlKey
DOYKMKZYLAAOGH-DOEMEAPXSA-N
4.4 Canonical SMILES
CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
4.5 lsomeric SMILES
C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)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 |
| 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
