3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 1 0 0 0 0 0999 V2000
2.8009 0.1828 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8720 -1.2939 -2.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 0.1137 2.9860 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 3.0353 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2452 2.6128 2.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 1.8295 1.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 -1.9270 -2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 0.4149 -0.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6401 0.7974 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6448 -0.9068 -0.9692 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7787 0.4720 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 -0.4740 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 -1.9878 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 1.4505 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 -0.2044 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5936 0.9609 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 -1.6300 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8382 2.2389 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6134 1.7517 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0230 1.0174 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 -1.0344 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 -3.3247 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 -0.0030 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5212 1.8585 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 0.5221 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 -0.4613 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 -2.5867 2.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5862 -4.2786 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 -3.9109 1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 1.0443 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4844 -0.9170 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 4.4419 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 0.5868 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6940 -0.3908 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 1.8537 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 2.4473 -2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 -0.7317 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0947 -3.6412 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0131 0.5299 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -0.6826 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 -0.6378 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1497 2.4828 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 2.5163 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1730 1.2586 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7055 -2.3232 3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 -5.3142 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0339 -4.6612 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5393 1.8067 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5036 -1.6785 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 4.9618 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 4.6873 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 4.7629 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6481 0.9932 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6307 -0.7442 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 37 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 32 1 0 0 0 0
5 18 2 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 22 2 0 0 0 0
14 19 2 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 27 2 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 28 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
25 26 1 0 0 0 0
25 30 2 0 0 0 0
26 31 2 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 29 2 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 33 1 0 0 0 0
30 48 1 0 0 0 0
31 34 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 34 2 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1'S,2R,12'R)-12'-hydroxy-5,5-dimethyl-3',10',19'-trioxospiro[furan-2,20'-pentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene]-1'-carboxylate
4.2 InChl
InChI=1S/C27H20O7/c1-24(2)12-13-25(34-24)26(23(31)33-3)18-19(21(29)15-9-5-4-8-14(15)20(18)28)27(25,32)17-11-7-6-10-16(17)22(26)30/h4-13,32H,1-3H3/t25-,26+,27-/m1/s1
4.3 InChlKey
UIYJKPDDHXDUIN-KWXIBIRDSA-N
4.4 Canonical SMILES
CC1(C=CC2(O1)C3(C4=CC=CC=C4C(=O)C2(C5=C3C(=O)C6=CC=CC=C6C5=O)C(=O)OC)O)C
4.5 lsomeric SMILES
CC1(C=C[C@]2(O1)[C@]3(C4=CC=CC=C4C(=O)[C@@]2(C5=C3C(=O)C6=CC=CC=C6C5=O)C(=O)OC)O)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
