3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.3671 0.1595 1.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0234 0.4532 1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2414 0.3951 -1.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1590 0.7076 -0.5874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4144 1.7064 1.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 0.5080 -0.6825 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5534 0.6744 0.1141 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2197 -1.0368 -0.8111 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5347 -0.2654 -0.6188 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6523 -1.3527 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 1.0246 0.1192 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9542 -1.5749 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -0.4890 1.6121 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0238 2.1173 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -2.8427 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 1.1099 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4929 0.7353 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5365 -0.1404 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9236 -1.4545 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7038 -0.4349 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 0.9683 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 -1.3895 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -0.7061 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7142 -1.3161 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9728 -2.3537 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 2.1140 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 -0.8796 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 2.7040 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 2.6059 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 2.1605 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 -0.2619 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 -3.1709 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 -3.5760 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9442 1.6708 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 0.2159 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 0.4017 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4874 -2.0231 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 -2.0821 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 -1.2756 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3717 -0.9887 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1731 0.4950 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4711 -1.0314 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 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 19 1 0 0 0 0
18 20 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
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3S,4S,6S,7S,8S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C15H22O5/c1-7(2)5-11(17)18-14-12-9-6-10(16)15(12,4)20-13(19-14)8(9)3/h7,9-10,12-14,16H,3,5-6H2,1-2,4H3/t9-,10+,12-,13+,14-,15-/m1/s1
4.3 InChlKey
OUZYCPHXWZYMRK-YEZLWPBFSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C2C3CC(C2(OC(C3=C)O1)C)O
4.5 lsomeric SMILES
CC(C)CC(=O)O[C@H]1[C@H]2[C@@H]3C[C@@H]([C@]2(O[C@@H](C3=C)O1)C)O
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
