3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-3.7371 -1.5552 -0.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 2.5189 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 -2.6081 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 3.2018 0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 2.8204 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 -0.8675 0.2911 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7506 -0.2600 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 0.2168 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4393 -2.0444 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8772 -1.8049 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -2.4395 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 -0.3556 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -1.3494 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 1.5288 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 0.2858 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 0.2179 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5379 1.0208 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 -1.2600 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 2.0042 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 1.4971 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 -0.7716 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8771 0.5803 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3203 0.8009 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8467 -0.6203 -0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5275 -0.7573 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -1.8320 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -2.9573 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7556 -2.2466 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -2.0949 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 -3.5313 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1431 -2.1631 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 -2.1935 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -1.6720 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 -0.5459 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6335 1.3592 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4004 -0.1953 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8121 0.1092 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 -0.1840 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 1.3076 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 -0.1121 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7686 1.5430 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4889 1.0907 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 -0.9024 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 3.3765 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 -3.0096 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3959 -0.0959 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8590 -1.7895 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8363 -0.5228 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1064 2.9381 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 44 1 0 0 0 0
3 18 1 0 0 0 0
3 45 1 0 0 0 0
4 19 2 0 0 0 0
5 20 1 0 0 0 0
5 49 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one
4.2 InChl
InChI=1S/C20H24O5/c1-9-8-10-13(21)11-12(15(23)17(10)25-9)20(4)7-5-6-19(2,3)18(20)16(24)14(11)22/h9,21,23-24H,5-8H2,1-4H3/t9-,20+/m0/s1
4.3 InChlKey
MVLKANNSFKZLTO-GWNMQOMSSA-N
4.4 Canonical SMILES
CC1CC2=C(C3=C(C(=C2O1)O)C4(CCCC(C4=C(C3=O)O)(C)C)C)O
4.5 lsomeric SMILES
C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCCC(C4=C(C3=O)O)(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
7. 相关靶点
8. 相关疾病
