3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
3.3528 1.0639 1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 1.8188 -0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9036 -2.0983 1.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 0.9132 0.3851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4833 1.3136 0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7455 -0.5957 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 1.7256 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 0.5424 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 -0.9633 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 -1.4497 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 1.2739 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 1.1165 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -1.0696 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 -0.1363 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -2.9149 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 -0.2076 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 0.9999 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 -1.3324 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 2.3909 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 1.6982 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.7772 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0592 0.8289 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 0.7847 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 -1.2504 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -1.4645 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3209 0.6305 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 1.1700 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 2.3141 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 -3.5185 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 -3.2493 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 -3.1432 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 1.3668 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 1.4149 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6441 -2.2444 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 -1.5238 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9807 -1.1265 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 32 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,8aS)-8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
4.2 InChl
InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3/t11-,15+/m0/s1
4.3 InChlKey
PFIXJSCFTAVWBW-XHDPSFHLSA-N
4.4 Canonical SMILES
CC1=C2C(=O)C3=C(CC2(C(CC1)O)C)OC=C3C
4.5 lsomeric SMILES
CC1=C2C(=O)C3=C(C[C@@]2([C@H](CC1)O)C)OC=C3C
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 |
| 分叉马钱子 |
Divaricate Poisonnut |
Strychnos divaricans |
| 马钱子 |
Mittschelich Poisonnut |
Strychnos mittschelichii |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
