3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 64 0 1 0 0 0 0 0999 V2000
1.2017 3.7556 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 -0.1191 -1.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 -0.5516 -2.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 4.1693 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 3.1371 2.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4010 1.0226 1.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 -1.4381 -0.9904 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0143 1.3673 -1.4792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9745 0.4463 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -1.3740 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3220 -2.4065 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6611 -3.6717 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6964 -2.2651 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4309 -3.3161 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1098 1.7944 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -0.5527 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 -0.4079 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7076 2.6200 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 0.4989 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 2.9735 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 1.0455 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -2.1513 2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 -0.3173 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 3.5589 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 1.4856 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 -1.1842 3.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 3.4165 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1273 2.6703 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 0.6832 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6078 -0.5554 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 -0.8456 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -1.4244 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 -2.7609 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0441 -0.9116 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 -3.5846 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1695 -1.7351 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0462 -3.0717 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5658 0.8578 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2344 -1.8999 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7510 -2.6693 -2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 -4.3490 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 -4.1987 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4258 -2.9328 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5642 -4.2221 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 2.3470 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 3.1832 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 1.2085 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6342 -2.8212 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 0.4290 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4587 -1.1069 4.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 4.3336 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5182 -1.7135 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8535 2.5640 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 -3.1784 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1584 0.1263 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -4.6249 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1417 -1.3362 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9225 -3.7129 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 31 1 0 0 0 0
3 16 2 0 0 0 0
4 24 2 0 0 0 0
5 28 1 0 0 0 0
5 53 1 0 0 0 0
6 29 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 38 1 0 0 0 0
9 16 1 0 0 0 0
9 19 2 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 22 2 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 27 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
23 49 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 52 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 54 1 0 0 0 0
34 36 2 0 0 0 0
34 55 1 0 0 0 0
35 37 2 0 0 0 0
35 56 1 0 0 0 0
36 37 1 0 0 0 0
36 57 1 0 0 0 0
37 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-10-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C30H21NO6/c32-22-14-23-25(29-26(22)28(34)21(15-36-29)16-6-2-1-3-7-16)19(13-24(33)37-23)20-12-18-9-4-8-17-10-5-11-31(27(17)18)30(20)35/h1-4,6-9,12,14-15,19,32H,5,10-11,13H2
4.3 InChlKey
BSWUEJGDHPNRMN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3)C4CC(=O)OC5=C4C6=C(C(=C5)O)C(=O)C(=CO6)C7=CC=CC=C7
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
