3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 1 0 0 0 0 0999 V2000
-5.6545 0.3891 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 -2.3968 -0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 3.3826 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9994 -1.6903 -1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0547 -0.0704 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 -2.2848 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 1.8154 0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 -0.6408 -0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 -1.3132 -0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9257 -0.1940 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 0.4915 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 1.0829 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 2.7236 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 1.7682 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 0.4570 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -0.5091 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3490 2.2136 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 -1.8677 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 1.4178 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2688 -0.8952 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 1.9962 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 0.8875 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -0.4294 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1578 -3.0161 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 1.0657 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 -1.5247 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6945 -0.0552 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 -1.3153 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3128 -1.4881 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 3.3074 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1024 3.3794 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 -1.5446 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 -1.0881 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 -2.2455 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1117 1.6185 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 2.3140 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 3.0106 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1745 -2.6838 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8754 -3.8058 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 -3.4741 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 -2.0423 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3405 2.0557 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 -2.5362 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9032 -1.7042 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8973 -1.7721 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 21 1 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 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 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 27 2 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaene-6,10-dione
4.2 InChl
InChI=1S/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3
4.3 InChlKey
RPFYDENHBPRCTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=C6C(=CC5=C4)OCO6)O
4.5 lsomeric SMILES
-
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
