3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-3.5065 1.7687 0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 2.5469 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 -2.7474 0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 -3.4063 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 0.5692 -0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7596 1.5888 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1660 0.2083 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2648 -0.6282 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 2.0061 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 1.1623 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 -1.1340 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7161 -0.3274 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 0.8904 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 1.2217 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -1.8919 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 -0.4452 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 0.8714 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 -1.4669 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 -2.2325 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3335 -0.5093 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7066 0.9530 0.2158 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6463 -1.4186 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 1.2893 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3552 1.1317 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 1.1481 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1763 2.5121 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5434 2.4389 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 2.8044 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 1.3570 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 0.4736 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 2.1136 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 -2.7409 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 -1.2145 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -0.7579 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3989 1.3240 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8313 -2.1459 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6112 -1.0378 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2233 -1.9431 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8690 1.9573 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3039 0.4422 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8082 1.8200 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 0.8098 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 0.5625 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5759 2.1893 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 3.0537 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 -2.7601 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
4.2 InChl
InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1
4.3 InChlKey
IQGPVLVWUUPQMQ-FVINQWEUSA-N
4.4 Canonical SMILES
CC1CC2=C(C3=C(C(=C2O1)O)C4(CCC(=C(C4=CC3=O)C)C)C)O
4.5 lsomeric SMILES
C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=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
