3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
3.9427 -0.6921 -0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6532 0.9110 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2316 -0.7482 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 -3.3478 0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 -2.8072 0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 2.5697 0.6462 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2433 1.6517 0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1053 1.9106 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3201 3.0451 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 0.4483 -0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3334 0.4063 -0.0377 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5792 -0.5087 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 1.9891 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 2.4747 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 -0.8254 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -0.2808 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3419 0.9472 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 -1.0936 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 -0.3298 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 -2.4738 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 -1.7641 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1570 -1.4822 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 2.9420 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 1.4158 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9122 3.7657 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3859 3.1760 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 0.6520 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 0.0863 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 -1.5549 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5121 -0.2819 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 2.9014 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 2.2428 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 3.5666 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 2.0804 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -1.6808 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 -1.0067 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 -2.8554 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0038 -2.5006 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5132 -0.6117 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7753 -2.3439 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2419 -1.3126 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6878 -4.2330 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,9S,10R,12S,13R)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
4.2 InChl
InChI=1S/C17H20O5/c1-8(19)21-7-12-9-3-13(9)17(2)5-15-10(4-14(12)17)11(6-18)16(20)22-15/h5,9,12-14,18H,3-4,6-7H2,1-2H3/t9-,12-,13-,14+,17+/m1/s1
4.3 InChlKey
SVHYJRPBSSMUDB-SRIVDKISSA-N
4.4 Canonical SMILES
CC(=O)OCC1C2CC2C3(C1CC4=C(C(=O)OC4=C3)CO)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)OC4=C3)CO)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
