3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
1.3691 -2.1179 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 -0.0096 -1.9462 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 2.8896 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -1.3001 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4219 -0.8727 1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 0.6766 -0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3896 0.0720 0.1629 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6490 -1.5001 -0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9994 -0.6810 1.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7262 -1.2009 1.0016 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3574 -0.4468 -1.3070 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8240 0.7850 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -1.0358 2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 1.1135 0.7862 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4853 1.9698 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 -2.5738 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7854 2.2582 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 0.4443 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1447 1.7578 2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 2.6785 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 -0.1489 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8419 -0.8034 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 -1.9542 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 -0.2964 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 -0.8707 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 -1.6920 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 -0.8060 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 1.4312 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 1.1748 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -1.9946 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 -0.2932 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 2.3573 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 -3.1092 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 -3.3210 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 -2.1587 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 1.1772 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 -0.3291 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 1.0180 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 2.4709 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7758 2.3357 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 3.5973 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 -0.7389 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 -0.9685 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6248 0.5994 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8132 -2.3016 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3419 -1.2529 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5224 -2.8193 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(1S,5S,6R,7S,9R,10S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate
4.2 InChl
InChI=1S/C18H24O5/c1-16(6-5-13(20)22-3)12(19)4-7-18-9-10-8-11(14(16)18)23-17(10,2)15(18)21/h4,7,10-11,14-15,21H,5-6,8-9H2,1-3H3/t10-,11+,14+,15+,16-,17-,18-/m1/s1
4.3 InChlKey
FBBBYTFYYNYGMH-MKJSHFIQSA-N
4.4 Canonical SMILES
C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@@]2(C=CC1=O)[C@H]([C@@]4(O3)C)O)CCC(=O)OC
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
