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
4.8137 1.2339 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0473 -0.7838 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9774 -1.2282 0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 1.1057 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 -2.3177 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -0.7041 -1.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 1.8970 0.5724 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1141 2.8747 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 1.5221 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 2.2945 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 0.2183 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 1.2805 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -1.0045 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 -0.0952 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 -1.1401 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9861 0.1772 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -0.6414 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 -1.0011 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 1.7358 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7017 -0.9745 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6841 -2.1764 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 -0.5062 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2284 0.8244 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 2.4189 1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0788 -2.1687 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1106 0.6188 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9802 -0.2000 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -3.2597 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4570 3.7259 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 3.2790 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 2.3496 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 1.3975 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 1.8776 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5335 3.1312 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1514 -2.1976 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -0.6309 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5665 2.7832 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 -3.1158 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 2.6286 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 3.3405 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9677 1.6825 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6431 -3.0740 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6756 1.1316 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6416 0.7419 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3060 -0.1554 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8395 -0.4681 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -2.8708 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0742 -3.5391 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 -4.1579 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
4.2 InChl
InChI=1S/C21H21NO6/c1-22-6-5-13-8-17-20(28-11-26-17)21(24-2)18(13)15(23)7-12-3-4-16-19(14(12)9-22)27-10-25-16/h3-4,8H,5-7,9-11H2,1-2H3
4.3 InChlKey
SWBXJEKOHMOEFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C(=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OC)OCO3
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
