3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-3.8810 1.2899 1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4713 -0.8711 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 1.9593 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 2.7292 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 1.3668 -2.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 -2.9467 -1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 0.2552 0.7602 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.8043 -0.2454 -0.2136 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1381 1.2417 0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9825 -0.9157 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 -0.6056 -1.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8305 -1.3760 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -1.0778 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 -1.0855 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9688 1.9244 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 -2.1615 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 2.0684 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3182 1.7815 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 0.8883 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 1.1674 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 2.6850 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 1.8474 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 -2.0677 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 -3.3863 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 0.1610 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 -4.6262 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 -0.2615 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 -1.1527 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 -0.2247 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 -0.8989 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6686 -1.1754 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 -2.4518 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 -2.1183 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 -1.0775 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 -0.6928 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 -1.2195 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -1.8609 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 2.9994 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5147 1.8055 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9926 1.5370 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 2.0006 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 0.6731 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1173 3.5772 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 3.0538 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 2.5504 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 0.9453 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3594 -3.5075 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8343 -0.4825 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2438 -0.2375 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7046 1.1442 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0852 -5.4272 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -4.5270 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 -4.9650 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 46 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 23 2 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 30 1 0 0 0 0
12 14 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
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 23 1 0 0 0 0
16 24 2 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
24 26 1 0 0 0 0
24 47 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
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
4.2 InChl
InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1
4.3 InChlKey
HPDHKHMHQGCNPE-QLJRNOHWSA-N
4.4 Canonical SMILES
CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C
4.5 lsomeric SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(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
