3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.2091 -0.7063 1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 2.0194 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8311 2.4449 1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 4.0290 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0350 -1.4850 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9764 -1.0234 -0.3526 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3676 -0.6704 0.2958 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1690 -0.1920 0.4037 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5948 -1.5228 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7051 -2.5650 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 1.3461 0.5237 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6431 0.8403 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 -2.9491 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9347 -3.4211 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -0.7441 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 -0.4530 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5466 1.6039 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6119 -1.6558 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 -0.8813 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 2.0591 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 -0.3424 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 -0.5911 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5106 3.2472 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6157 0.1163 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 -1.5547 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 3.5168 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8474 -0.4656 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 -0.9340 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0219 -2.7642 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 -2.9585 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 1.0624 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 1.2358 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9466 -2.9928 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 -3.6614 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7172 -4.4644 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 -3.4081 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 0.2840 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -1.4036 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 -0.9061 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -1.4679 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 0.2170 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9739 -0.6782 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 -2.1603 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4888 -2.2393 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8424 0.0582 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1559 -1.5477 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 -0.6697 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 2.3344 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 1.4784 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 3.0133 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 -0.3370 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 -1.0937 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 0.6184 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 0.9483 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 -2.3274 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 2.8160 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0235 3.4333 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 4.5347 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6641 -0.2804 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 51 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 17 2 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 19 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 17 1 0 0 0 0
11 20 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 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
[(1S,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate
4.2 InChl
InChI=1S/C22H32O5/c1-15(23)27-21(5)18(24)13-17-19(2,3)9-6-10-20(17,4)22(21,25)11-7-16-8-12-26-14-16/h8,12,14,17,25H,6-7,9-11,13H2,1-5H3/t17-,20-,21-,22-/m0/s1
4.3 InChlKey
CVAJBQDXBZONMK-MQGJPIDWSA-N
4.4 Canonical SMILES
CC(=O)OC1(C(=O)CC2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)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 |
| 山羊豆 |
Common Goatsrue |
Galega officinalis |
| 柿蒂 |
calyx and receptacle of a Persimmon |
Calyx Kaki |
| 益母草 |
motherwort |
Herba Leonuri |
7. 相关靶点
8. 相关疾病
