3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-1.9020 0.7964 1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 -1.8686 0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 3.0002 0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 -3.1384 -0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 1.1299 -0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 1.6934 1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 -3.3886 -0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 0.2104 -0.6839 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7450 1.3942 0.2448 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1440 -0.3438 -0.1536 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1543 2.0207 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 0.7762 0.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3517 -0.9266 -0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6519 2.4721 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 1.9262 0.9404 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0504 0.9818 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 -0.4418 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 -1.4707 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0679 0.6766 -2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 0.2212 0.7579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9369 2.5149 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 3.2605 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 -1.9004 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 -1.1689 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 1.1021 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 -2.0299 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 -2.8913 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 -3.2105 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 -3.3351 1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9784 1.9378 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0317 -0.7871 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 1.1900 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -1.4793 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 3.2549 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 2.9807 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 1.5898 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 1.0355 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 1.2196 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 -0.5458 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 -1.0866 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 -1.1074 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 -2.3194 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 1.4483 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 -0.1532 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 1.0713 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 0.2135 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8616 3.0292 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 1.6869 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 3.2208 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 4.1123 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 3.0684 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 3.5867 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 0.0433 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7488 3.3079 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 -1.8211 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2205 -4.1490 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 -2.5034 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -3.7039 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 -4.1464 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0096 1.8733 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9252 1.5642 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 2.9822 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 53 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 54 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 25 2 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
24 26 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-1-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
4.2 InChl
InChI=1S/C23H32O7/c1-12(24)30-17-6-8-21(2,3)23(27)11-15(25)19-14(22(17,23)4)10-16-13(7-9-29-16)18(19)20(26)28-5/h7,9,14-15,17-19,25,27H,6,8,10-11H2,1-5H3/t14-,15-,17-,18+,19-,22-,23+/m0/s1
4.3 InChlKey
SSVDXCWSMBMTOV-DTGSAJLESA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3C(C2)O)C(=O)OC)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H](C2)O)C(=O)OC)C)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
7. 相关靶点
8. 相关疾病
