3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
-3.1655 -2.5361 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4925 0.7040 0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6574 -1.8843 0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -1.1514 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 2.9267 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 -3.2863 -0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9308 -0.7231 2.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7679 1.0984 1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5941 1.5153 -3.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 3.5291 -0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 -0.1967 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 1.1476 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 -0.4790 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 0.5843 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 1.4667 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 2.2259 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 -1.2004 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7011 1.9818 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 0.4353 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7675 -0.8889 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -1.7795 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 0.3586 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6968 2.8069 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 -2.0074 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 -0.9399 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7627 3.7850 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 -0.5824 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -3.2428 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4198 0.7551 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7629 -2.2784 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 0.3317 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 -0.9343 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 -3.9698 -2.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9022 -0.3723 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7845 0.8939 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8244 0.5419 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7988 0.7119 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 -1.6637 3.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4216 2.3165 2.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 -2.6736 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 1.1943 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 3.1051 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 4.8348 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 -4.1994 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -2.6846 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -3.4480 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3933 1.0530 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5211 -0.2313 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1121 1.4891 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 -3.0827 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1019 -1.4413 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8036 -2.6531 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 -1.6600 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 -4.9713 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 -3.4444 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 -4.0654 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5115 1.6076 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0276 0.2485 -3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9367 -1.2701 3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1210 -1.8234 4.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 -2.6358 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2711 2.6287 3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5542 2.1704 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 3.1013 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
2 29 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 25 1 0 0 0 0
4 27 1 0 0 0 0
5 18 2 0 0 0 0
6 24 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 39 1 0 0 0 0
9 37 2 0 0 0 0
10 16 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
26 43 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 35 2 0 0 0 0
31 37 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 57 1 0 0 0 0
37 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
39 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5-dimethoxy-2-[(4,14,15,16-tetramethoxy-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-5-yl)oxy]benzaldehyde
4.2 InChl
InChI=1S/C29H25NO9/c1-33-19-9-14(13-31)18(12-21(19)35-3)39-22-11-17-16(10-20(22)34-2)24-23-15(7-8-30-25(23)26(17)32)27(36-4)29(38-6)28(24)37-5/h7-13H,1-6H3
4.3 InChlKey
OULKCFNJYHCFPY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)C=O)OC2=C(C=C3C(=C2)C(=O)C4=NC=CC5=C4C3=C(C(=C5OC)OC)OC)OC)OC
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
