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
-3.5069 1.7691 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 2.5473 0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3948 -2.7468 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 -3.4061 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 0.5694 0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7599 1.5875 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 0.2085 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 -0.6283 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 2.0045 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4243 1.1642 1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 -1.1337 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 -0.3277 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 0.8895 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 1.2221 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 -1.8920 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 -0.4447 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 0.8719 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9472 -1.4665 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 -2.2325 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3338 -0.5088 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7066 0.9531 -0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6452 -1.4177 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6148 1.2879 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 1.1298 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 2.5109 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6128 1.1456 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3030 2.8044 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 2.4350 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 0.4767 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 1.3590 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 2.1159 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 -2.7411 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5412 -0.7556 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8512 -1.2150 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4013 1.3247 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 -1.9407 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6094 -1.0360 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8319 -2.1464 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 1.8176 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3039 0.4407 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 1.9568 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 0.8071 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5718 2.1871 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2826 0.5603 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 3.0543 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 -2.7594 -0.4775 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
(9R,11bR)-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-/m1/s1
4.3 InChlKey
IQGPVLVWUUPQMQ-CFMSYZGJSA-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
