3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.7728 1.0653 -0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -0.7927 -0.0626 O 0 5 0 0 0 0 0 0 0 0 0 0
0.6541 -1.6629 -0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8051 -1.4175 0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 2.9333 -1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4928 -2.7058 0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -0.3092 0.3390 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.4739 -0.6043 -0.7127 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8596 0.7585 -1.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6114 1.1899 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 1.7087 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0830 -1.0258 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 -1.6608 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9503 -1.8970 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 -2.4088 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 0.4010 -0.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8489 0.9630 0.8826 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8851 -1.1327 -0.3242 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0106 2.1513 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1046 2.2442 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 -1.9302 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8838 1.2076 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7308 1.1091 2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4961 -1.6668 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 3.4827 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0203 -1.0037 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4980 0.7749 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 1.4865 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 1.4904 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 1.6167 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 2.7581 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 -1.6070 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 -0.2923 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -2.6380 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -3.4057 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 -2.5716 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 0.5555 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 0.2416 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6760 0.9986 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 2.2844 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 0.9707 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 1.7888 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 0.1447 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 1.4981 2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9096 -1.3697 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -2.7628 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5276 -1.3230 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -2.3619 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1382 3.6869 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 4.3387 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 48 1 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 25 2 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 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 49 1 0 0 0 0
25 50 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+,19?/m0/s1
4.3 InChlKey
GDDNFNQRHNCJAZ-TURVAVEKSA-N
4.4 Canonical SMILES
CC1C(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C1=C)[O-])(C)O)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)C1=C)[O-])(C)O)C
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
