3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 42 0 0 0 0 0 0 0999 V2000
0.5150 2.7879 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 2.8330 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3702 2.0597 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 -0.1543 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5396 0.5365 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 -3.4292 -0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 -3.3016 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 0.3236 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 -0.8588 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 0.1970 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 1.5231 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 -0.8077 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7654 -1.0971 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 -2.1388 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 1.5649 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 0.4270 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 -2.3039 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0484 1.2996 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 -1.2888 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 1.0873 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9566 -0.1706 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 -1.9952 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6975 3.6027 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 -3.1986 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5726 1.2646 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 1.2379 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 2.3258 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 -2.2770 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 -2.0023 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 4.2283 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 4.2551 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 -4.1413 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1818 1.5036 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1372 1.5275 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 2.2920 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 1.1417 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 0.8045 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 16 1 0 0 0 0
5 26 1 0 0 0 0
6 17 2 0 0 0 0
7 14 2 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
22 24 2 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
17-methoxy-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(22),2,4(8),9,12,14,16(23),17-octaen-11-one
4.2 InChl
InChI=1S/C19H11NO6/c1-22-17-8-2-3-20-15-13(8)14(18-19(17)26-7-25-18)9-4-11-12(24-6-23-11)5-10(9)16(15)21/h2-5H,6-7H2,1H3
4.3 InChlKey
DQFLZSJFIQYSGC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C3C4=CC5=C(C=C4C(=O)C6=NC=CC1=C36)OCO5)OCO2
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
