3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
2.8996 2.0228 0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 2.5744 0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 -0.8903 -1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 -1.8843 -1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6605 -2.8037 0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 0.4344 1.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2022 -0.2043 0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2479 0.7798 0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8064 1.2257 -0.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5431 1.5218 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 2.2037 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8975 -1.0720 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 -0.6673 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 -0.0786 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 1.3303 2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8852 1.8153 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 0.3022 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 -1.9882 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 -1.3365 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -1.5976 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6713 -1.0080 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3141 0.1436 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 0.9620 -2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -1.7854 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0451 -0.9264 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1994 2.2728 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 0.8125 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 2.7656 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 2.9908 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3467 -0.4301 2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 -1.7144 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -1.2574 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 -0.2330 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 2.3126 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 1.5261 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4749 0.8564 3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 2.5128 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 1.3372 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -2.3099 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 -2.8913 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1368 2.6762 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4773 0.9467 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 1.2082 -3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3605 0.3121 -3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 1.8750 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 -2.6753 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 3.2147 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 -2.7547 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 41 1 0 0 0 0
2 16 1 0 0 0 0
2 47 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 48 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 20 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 22 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
20 21 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3bS,9aR,9bS)-5a,7-dihydroxy-3b-(hydroxymethyl)-6,9a-dimethyl-4,5,9,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-8-one
4.2 InChl
InChI=1S/C19H24O5/c1-11-16(22)14(21)7-17(2)15-4-3-12-8-24-9-13(12)18(15,10-20)5-6-19(11,17)23/h8-9,15,20,22-23H,3-7,10H2,1-2H3/t15-,17-,18-,19?/m1/s1
4.3 InChlKey
YJYCGDAWLMWZRS-WUDVTJOCSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C[C@]2(C1(CC[C@@]3([C@@H]2CCC4=COC=C43)CO)O)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
