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
-4.1123 -1.0431 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4765 1.4835 2.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9621 1.1402 0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9242 0.7867 0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 -1.2128 -0.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4477 0.0548 -0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9459 -0.2108 -0.1160 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3470 -2.1019 0.5939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9252 -1.0915 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1117 -2.3727 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 1.0659 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 -0.7308 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 1.1410 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 -2.0157 -1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 -0.8912 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 2.4105 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 -3.4453 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 2.3002 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 -0.0097 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 1.2489 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 0.4802 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 1.3469 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 0.1595 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6187 1.5072 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 0.5985 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -1.5745 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9339 -1.3557 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 -0.5183 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 -2.9165 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -3.0330 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 0.6759 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 1.2635 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 -0.1023 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6308 -1.5842 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 -2.6865 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 -2.6573 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 -1.3651 -2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -1.8768 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8866 -0.2835 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2823 2.9685 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 3.0058 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1597 -3.3086 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9951 -3.9819 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6863 -4.0963 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 3.2290 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 -0.6484 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7652 0.8828 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 -1.8833 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 1.5617 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7856 1.8083 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 -0.4611 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 2.0708 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 48 1 0 0 0 0
2 20 1 0 0 0 0
2 49 1 0 0 0 0
3 20 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 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
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
23 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
(4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1
4.3 InChlKey
PHKSUFCCGLWIMC-SIKIZQCASA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
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 |
| 车桑子叶 |
Clammy Hopseedbush Leaf |
Dodonaea viscosa |
| 千金藤 |
Japanese Staphania |
Stephania japonica |
7. 相关靶点
8. 相关疾病
