3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-1.4186 -2.6437 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0040 -0.9122 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 2.0847 -1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 -2.8731 1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 0.7645 -1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5477 -4.4984 -1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 -1.0441 0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7816 1.8830 -0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1575 -1.6081 0.7600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7443 1.1975 -0.2454 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5063 0.3850 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 0.2869 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -0.8942 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 -0.4346 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2959 0.6730 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 1.0133 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 -1.7103 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 2.0184 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 -1.5372 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 0.3385 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 -0.3075 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 0.9382 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 2.0128 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 2.8334 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 -3.3936 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3705 1.1299 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7068 3.2368 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5397 -4.7280 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9229 2.3681 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 3.4209 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -1.9571 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 2.0601 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3302 1.3703 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 2.7138 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 -1.5374 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9163 -2.5776 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0453 -1.1260 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 3.5208 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6153 3.4545 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2847 2.2120 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 2.4755 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 -3.5659 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4661 -2.8643 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 0.3149 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 4.0792 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4110 -5.3347 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 -5.2753 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 2.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5162 4.3893 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5247 -5.3697 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 41 1 0 0 0 0
4 17 2 0 0 0 0
5 20 2 0 0 0 0
6 28 1 0 0 0 0
6 50 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 15 2 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
16 32 1 0 0 0 0
18 24 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 28 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C22H20N2O6/c1-2-22(28)15-10-17-18-13(9-12-5-3-4-6-16(12)23-18)20(29-8-7-25)24(17)19(26)14(15)11-30-21(22)27/h3-6,9-10,20,25,28H,2,7-8,11H2,1H3/t20?,22-/m0/s1
4.3 InChlKey
XAKLYHGHEFMDAP-IAXKEJLGSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3C(C4=CC5=CC=CC=C5N=C4C3=C2)OCCO)O
4.5 lsomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3C(C4=CC5=CC=CC=C5N=C4C3=C2)OCCO)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
