3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-1.4955 -2.6887 0.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 0.1603 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2412 -4.5378 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 3.1500 -0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8224 0.4789 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 0.3259 1.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -0.9502 -0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8219 -0.0430 0.5226 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4260 -1.2595 0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2596 1.3594 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 -2.3259 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6573 -0.8292 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 2.1386 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4389 -3.3369 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4533 0.2215 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 1.1600 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6824 2.5414 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 2.6141 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 -2.6956 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 2.4437 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 0.5279 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 0.3326 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 0.5480 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0172 -0.7863 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3733 1.4508 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 -0.4736 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 -0.5653 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4052 -0.8478 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 1.2472 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 1.9821 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8970 -1.4359 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 0.7134 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 1.3011 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5227 3.1649 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 3.0351 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9457 3.1740 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 -3.7369 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9684 -1.9551 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 1.5263 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0414 3.0644 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 1.5280 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 -0.1878 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0551 1.0674 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3107 -1.4177 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8968 -0.6344 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3278 -1.3399 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 1.6793 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 2.3984 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 0.9817 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 3.3031 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5674 0.7010 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 50 1 0 0 0 0
5 21 1 0 0 0 0
5 51 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
12 15 2 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5+,14-8+/t15-,16+,17+/m0/s1
4.3 InChlKey
IAKJNLGPQQXWAV-QFQWRUQKSA-N
4.4 Canonical SMILES
CC(C)C(=O)O[C@H]1C/C(=C\CC/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO
4.5 lsomeric SMILES
-
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
