3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-2.5583 1.3708 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 2.5209 0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2927 1.0187 -1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 0.4041 0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 0.7571 -0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1074 1.5016 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2763 1.1211 0.9402 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3240 0.8662 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0557 -0.7813 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 -0.5737 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 1.2218 -1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 0.3927 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1680 -1.3539 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 -1.5776 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -1.0270 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 -0.9321 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 0.3173 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -3.0223 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 -2.2243 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 1.5016 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 2.5601 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 0.8617 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 2.3149 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 0.8394 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 0.8741 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 0.4108 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2547 0.9252 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2861 -2.4309 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 -1.6307 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 2.6886 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 1.9222 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 -3.6258 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -3.4563 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -3.1243 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 -2.1244 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 -3.0158 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -2.5512 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,8aR,9aS)-8,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H18O4/c1-8-4-5-12(16)14(3)7-15(18)11(6-10(8)14)9(2)13(17)19-15/h4,6,12,16,18H,5,7H2,1-3H3/t12-,14-,15+/m1/s1
4.3 InChlKey
YTEGJRFURGVUIE-YUELXQCFSA-N
4.4 Canonical SMILES
CC1=CC[C@H]([C@]2(C1=CC3=C(C(=O)O[C@]3(C2)O)C)C)O
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
