3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-3.0980 -0.3130 0.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9455 1.0501 0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0975 0.0339 1.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2675 -3.1897 0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4139 0.1867 -0.8769 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0637 0.6445 -0.6190 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4621 1.2873 -0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1218 -0.4491 -0.8654 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5194 1.2459 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 -1.1126 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 0.7224 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6537 -1.8989 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 -0.1057 -2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3997 -2.1452 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 -0.4533 0.5749 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8276 -1.3821 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 2.5444 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 0.5718 2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 2.7626 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 1.4127 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 1.6152 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 -0.2524 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 1.5177 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 0.4016 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 -2.2451 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 -2.5456 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -0.4006 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 -0.9130 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 0.7714 -3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -1.0169 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 -2.3164 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4505 2.9520 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 3.3279 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 2.3479 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -0.4970 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 0.7004 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 0.9949 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 3.1651 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 3.0548 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 3.2699 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 0.5830 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
3 15 1 0 0 0 0
3 41 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 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 16 2 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,7R,9R,9aR,9bS)-7-hydroxy-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
4.2 InChl
InChI=1S/C15H22O4/c1-8-5-9(16)6-10-11(17)7-12-13(15(8,10)4)14(2,3)19-18-12/h6,8-9,12-13,16H,5,7H2,1-4H3/t8-,9-,12-,13+,15+/m1/s1
4.3 InChlKey
QLASPINFLLNESN-UVBAXCRRSA-N
4.4 Canonical SMILES
CC1CC(C=C2C1(C3C(CC2=O)OOC3(C)C)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@H](C=C2[C@]1([C@H]3[C@@H](CC2=O)OOC3(C)C)C)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 |
| 冬瓜子 |
Benincasae Semen |
- |
| 甘松 |
rdostachys Root |
Radix seu Rhizoma rdostachyos |
7. 相关靶点
8. 相关疾病
