3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
0.3954 -2.4173 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 -0.4515 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 2.2275 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 2.3999 2.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0327 1.6609 1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 -4.1942 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -0.5641 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 2.4784 -2.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 -0.9019 0.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4425 0.0762 0.5382 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2200 -1.2746 -0.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1885 1.5148 0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8933 2.3477 0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3539 -2.2545 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6850 -1.7391 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 1.8107 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 -3.1061 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 -0.8280 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 3.8027 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 1.5469 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 0.5117 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3226 -2.7026 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 -0.7263 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1756 -1.6056 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7311 -1.2594 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 2.6460 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 -2.2635 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5434 -0.1009 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 3.3663 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 -0.5217 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7232 0.1693 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0024 -0.5006 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 1.4407 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 -2.1579 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 -2.6073 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 4.3370 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 3.8623 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 4.3586 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 2.4861 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 1.2578 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9263 0.9487 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5979 -2.0536 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -3.7176 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 3.0183 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1528 -2.2959 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3245 -2.1857 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 -0.9600 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 -1.7919 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1906 -1.7923 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 -3.0786 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3566 -2.7002 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9968 0.4969 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 -0.4660 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9080 0.5614 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8682 2.7966 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 4.3598 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 3.4665 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 13 1 0 0 0 0
4 44 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 23 2 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 22 2 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 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
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,4S,5R,6R,9Z,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C21H28O8/c1-10(2)19(24)29-17-16-12(4)20(25)28-14(16)9-11(3)7-8-15(23)21(6,26)18(17)27-13(5)22/h7,10,14,16-18,26H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,16+,17+,18-,21+/m1/s1
4.3 InChlKey
NBRAQNXWMLYAFU-DKBBEFOWSA-N
4.4 Canonical SMILES
C/C/1=C/CC(=O)[C@]([C@@H]([C@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(C)C)OC(=O)C)(C)O
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
