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
-0.9820 1.0570 -0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8440 -1.0213 -0.3972 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7006 -1.4125 -0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 2.7083 -1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -0.3769 1.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -1.5120 1.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 -2.8374 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -0.4677 0.1395 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.4957 -0.7207 -0.7626 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9448 0.6680 -1.1017 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8635 1.0302 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1751 1.5584 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 -1.1318 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 -1.6570 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -1.8837 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -2.3160 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 2.0230 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 2.0222 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 -0.6039 -0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5286 -1.2043 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 1.9758 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6773 0.7369 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 -1.6751 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 2.0755 1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 0.8856 -2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7446 2.0797 2.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 -1.2051 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 0.6760 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3515 1.3741 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9278 1.2758 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 1.4176 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 2.6209 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 -1.7994 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 -0.3690 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6580 -2.5471 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0730 -3.1697 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 -2.7238 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5487 2.8813 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 2.0629 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6430 -1.3482 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1242 -1.9473 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 2.1404 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8265 -1.2388 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 0.0571 -2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 1.8567 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 3.1053 3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 1.4955 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 1.6291 3.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 -3.2860 -0.1883 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 20 1 0 0 0 0
4 17 2 0 0 0 0
5 19 1 0 0 0 0
5 43 1 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
7 49 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 18 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 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,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H23NO7/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/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-,19?/m1/s1
4.3 InChlKey
NPENPMDVCQGSSO-AHPXGCJSSA-N
4.4 Canonical SMILES
CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O
4.5 lsomeric SMILES
C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)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
