3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.7773 1.0007 -0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 -1.6026 -1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -0.2904 -1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 2.5963 -1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9944 -2.8906 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 0.0779 0.5050 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.8185 -0.2946 -0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0139 0.9701 -0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9265 2.0778 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 1.4741 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 -1.5219 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4868 -0.8776 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 -1.8515 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1647 -2.2850 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 -0.3251 0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3685 -1.1815 -0.5138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6178 0.6525 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 1.8647 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 1.8133 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 -1.9972 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -1.1596 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 -2.1516 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 2.8839 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 3.0180 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 -0.5410 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 1.0493 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 2.2641 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4029 3.0180 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 1.5682 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 1.9801 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 -1.3959 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.4052 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 -2.7139 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 -3.3158 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5816 -2.3551 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 0.2816 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 1.0487 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 0.0828 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 -1.7778 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -1.8076 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5144 -0.5027 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2558 -2.6375 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 -1.6175 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6396 -2.9474 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -0.8186 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9619 3.7232 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 3.0812 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 2.2160 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 3.9507 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
19 23 2 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18+/m1/s1
4.3 InChlKey
HKODIGSRFALUTA-VMMLDVGYSA-N
4.4 Canonical SMILES
C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(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
7. 相关靶点
8. 相关疾病
