3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.8258 1.0162 -0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 -0.7290 -0.1381 O 0 5 0 0 0 0 0 0 0 0 0 0
0.5596 -1.8475 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -1.2795 1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 2.7779 -1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 -2.6209 1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 -1.7346 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 -0.2307 0.2738 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.5488 -0.6723 -0.6738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8842 0.6275 -1.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6956 1.2744 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 1.6213 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2960 -0.8051 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -1.6690 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 -1.7453 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -2.5360 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 2.0724 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 0.2292 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7377 -1.2514 0.1484 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7472 1.0076 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 2.2349 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4266 -1.9877 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 -2.0415 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 0.9684 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3460 3.4874 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 3.8336 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 -1.1624 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 0.5122 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 1.6540 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 1.6169 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7399 1.4452 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 2.6697 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 -1.3183 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9935 0.0030 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7701 -2.4180 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5803 -3.4819 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0017 -2.8060 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 0.2431 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 1.2306 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9870 0.3727 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -3.1219 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 -1.7844 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4831 0.9826 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 0.5040 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5810 2.0061 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 4.3257 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -2.2046 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 -2.2399 -2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 3.8166 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 4.8497 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2907 3.1838 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 17 2 0 0 0 0
6 22 2 0 0 0 0
7 23 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
M CHG 2 2 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,4E,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-,19?/m1/s1
4.3 InChlKey
IDIMIWQPUHURPV-BEPQMMTDSA-N
4.4 Canonical SMILES
CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C
4.5 lsomeric SMILES
C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)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
