3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-0.6824 0.0690 -1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6239 -0.0529 -1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1209 -0.9519 0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3834 -0.6416 1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0110 -0.6399 0.6184 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0815 -0.7292 -0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1767 0.8405 1.0386 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2958 -0.0378 0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6979 0.9509 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4059 -0.8881 0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3060 1.6766 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 0.8258 -1.3515 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3450 -2.1440 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 2.9932 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 -1.2707 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 -1.3016 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3631 1.0882 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 0.4848 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 0.6804 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 1.9689 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 -1.9314 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 1.4255 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 -2.1537 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 -2.8319 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 -2.5346 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 -0.4420 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8938 3.5407 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 3.5477 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 -1.0211 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0095 -0.9089 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5002 -2.3583 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,4S,6S,7S,8R)-8-methoxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol
4.2 InChl
InChI=1S/C11H16O4/c1-5-6-4-7(12)11(2)8(6)10(13-3)14-9(5)15-11/h6-10,12H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,11-/m1/s1
4.3 InChlKey
JOARLHBRILUKFM-UATFONFRSA-N
4.4 Canonical SMILES
CC12C(CC3C1C(OC(C3=C)O2)OC)O
4.5 lsomeric SMILES
C[C@@]12[C@H](C[C@H]3[C@@H]1[C@@H](O[C@H](C3=C)O2)OC)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
