3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-5.6348 0.2388 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8900 0.2944 -2.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 -1.2394 1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6934 0.4697 -0.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8593 -0.4866 0.2949 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3169 0.0992 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 -0.2108 0.2529 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8563 1.8407 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7222 -1.8927 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 1.5027 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 2.4422 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 0.7055 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 -2.5245 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 -1.6067 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9468 0.1637 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 -0.7930 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 0.6681 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 -2.0363 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 0.0689 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3609 0.2399 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 1.0706 -0.8206 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5206 -0.3630 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 1.3486 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -0.6372 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 -0.3709 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 1.7319 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 2.5693 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 -2.5658 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 -1.8500 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 1.3991 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3086 1.9745 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4580 2.7086 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 3.3815 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 -0.2243 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 1.2512 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 1.3161 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 -2.7519 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -3.4847 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9009 -0.8026 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0075 0.4368 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 0.9119 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 -0.9615 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 -1.7697 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2411 -0.3219 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 0.8434 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7640 1.6468 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 -1.4146 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7640 -3.0487 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 -0.5258 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 1.9879 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3326 2.2593 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 1.4110 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 0.8445 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 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 15 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 17 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 18 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
4.2 InChl
InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16?,17-,20+/m0/s1
4.3 InChlKey
WCYYIFXENZTEHA-AIWPHDBSSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CC=C3C(COC3=O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\C(COC3=O)O)(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 |
| 圆瓣姜花 |
Forrest Gingerlily |
Hedychium forrestii |
7. 相关靶点
8. 相关疾病
