3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.3916 -0.8091 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 2.2755 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 1.5515 -0.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 -1.0386 0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0729 0.2903 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4026 -1.7123 0.1528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4517 0.3005 -0.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1595 1.1571 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4873 0.7633 0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7935 -1.7477 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 -1.7145 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -0.4160 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2861 -0.5677 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 1.1140 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 -3.0705 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 1.5671 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 1.8390 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 0.2181 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 -0.8360 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 0.1080 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 1.5202 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0584 -1.9023 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -2.5627 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 -2.5343 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 -2.1158 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 -0.6407 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 0.1558 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 -0.6706 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 -0.6374 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 1.8765 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5431 -3.4613 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 -2.9920 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 -3.7995 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 1.0273 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 2.5248 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6403 1.8142 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 1.9605 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 1.0239 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 1.1611 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 2.2938 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 2.6615 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 -0.6416 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 0.7863 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 -0.1450 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 9 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,6R,7S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
4.2 InChl
InChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-/m1/s1
4.3 InChlKey
JNTOHIOAISZSEJ-PEZGRIKUSA-N
4.4 Canonical SMILES
CC(C)[C@@]12CC[C@@](O1)([C@@H]3CC[C@]([C@H]3[C@@H]2O)(C)O)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 天山雪莲 |
Saussureae Involucratae Herba |
- |
| 泽泻 |
rhizome of Oriental Waterplantain |
Rhizoma Alismatis |
7. 相关靶点
8. 相关疾病
