3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
2.9411 2.2297 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 -1.1270 -1.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1694 -0.9434 -0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 -2.0100 2.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 1.7322 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 3.2971 1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -2.0903 1.8614 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 -1.0278 -0.2318 N 0 0 2 0 0 0 0 0 0 0 0 0
2.4633 0.8830 -0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6006 2.0974 -0.5744 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3950 0.1455 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 -1.3213 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1062 0.1364 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 -1.9592 -0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4735 2.5828 -1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 2.4776 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -0.6510 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5271 -1.3403 -0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4545 -1.4901 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 -1.0493 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6850 0.8528 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4858 -1.1980 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -3.3422 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7812 0.1174 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 1.7287 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 1.2690 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 0.6434 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 0.1811 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 0.6413 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -0.0253 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6964 -2.0878 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 2.7394 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 1.8739 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9520 3.5463 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -1.0783 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -2.4295 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 -1.7388 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 -0.0329 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 -0.5044 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 -2.2112 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -3.7626 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -4.0320 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 -3.2928 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4748 -0.1032 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 0.3308 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 2.7544 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 1.3393 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1559 -1.5447 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2661 2.2910 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 12 1 0 0 0 0
4 48 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 16 2 0 0 0 0
7 19 2 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 23 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,20R)-4-hydroxy-5,10-dimethyl-2,6,9,12-tetraoxa-17-azapentacyclo[12.5.1.14,8.08,10.017,20]henicos-14-ene-3,11-dione
4.2 InChl
InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1
4.3 InChlKey
MYOFCWPLRKBPJD-AQYQBICXSA-N
4.4 Canonical SMILES
CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5C4C(CC5)OC2=O)C)O
4.5 lsomeric SMILES
CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)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
