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
-1.2121 0.8501 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 -1.6418 -0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 -0.7195 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 2.7460 -1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 -2.4235 1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 -2.5990 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7729 -0.9178 0.2869 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6567 -1.0887 -0.6926 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2663 0.3308 -1.1306 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5603 1.1034 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 0.5143 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 -1.9690 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3475 -1.5667 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 -2.2452 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 -2.5641 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 0.7004 -0.3426 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6918 -0.7347 -0.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3307 1.3033 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6690 2.0465 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 2.3900 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 -1.6975 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 -1.3471 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3574 1.6591 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 3.6748 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 4.1959 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -1.6195 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9513 0.3545 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 0.9002 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 2.1848 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 0.9724 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1136 0.7009 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0996 -2.3040 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2043 -0.8666 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 -2.8956 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 -3.5072 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -2.8120 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 0.6341 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 1.6299 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 0.5276 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 -0.7446 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 -1.4812 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 1.3465 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 2.6707 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 1.7194 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 -1.6101 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 4.4059 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 -3.2338 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7308 5.2468 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 3.6795 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 4.1512 2.6509 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 15 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 45 1 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 22 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 12 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
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 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 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 23 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 24 2 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 25 1 0 0 0 0
24 46 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
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-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1
4.3 InChlKey
BCJMNZRQJAVDLD-FXGRWVCYSA-N
4.4 Canonical SMILES
CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
4.5 lsomeric SMILES
C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=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
