3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
3.6255 -1.8970 0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7022 2.4236 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4278 2.4257 0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1602 -1.1019 -1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 -0.5131 0.9912 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8532 -3.3792 -1.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 1.2426 -1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7818 -0.4173 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 2.0000 0.5337 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7129 1.8702 -0.2393 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4240 0.5651 -2.0959 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 0.3678 1.0352 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5541 0.2094 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -1.0086 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 -1.1358 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2847 1.4051 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 0.6230 2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5765 1.1246 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 1.1320 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 -1.3273 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9346 -1.6085 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7874 0.6686 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -0.2503 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9646 -0.6861 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 2.1471 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 -3.0146 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9141 1.6327 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4317 3.5487 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 -4.0828 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 2.8223 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 1.9880 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2474 0.9871 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6383 0.5291 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0190 -0.9770 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0591 -0.6164 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2416 -1.9091 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3219 -1.1877 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5043 -2.4805 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5444 -2.1198 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 -0.1337 3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 0.6131 3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7164 1.6013 2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 -2.3298 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9239 1.9797 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8801 1.1687 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8387 2.5057 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 2.5787 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7273 3.6879 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 3.8431 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 4.2935 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 1.1210 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1786 -2.0670 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3633 -4.2669 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 -3.7975 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9134 -5.0086 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9088 3.3357 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 3.5868 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2740 1.4038 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9082 0.0687 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9656 0.1053 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4351 -2.1939 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1332 -0.9063 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6777 -3.2062 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5277 -2.5644 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 24 1 0 0 0 0
4 52 1 0 0 0 0
5 23 2 0 0 0 0
6 26 2 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 25 1 0 0 0 0
9 30 1 0 0 0 0
9 51 1 0 0 0 0
10 31 2 0 0 0 0
10 32 1 0 0 0 0
11 32 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
32 33 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
36 61 1 0 0 0 0
37 39 2 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
38 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
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
4.2 InChl
InChI=1S/C28H25N3O8/c1-13-24(34)22(15(3)32)26-23(25(13)35)28(4)18(38-26)10-17(33)21(27(28)36)14(2)29-11-20-30-19(31-39-20)12-37-16-8-6-5-7-9-16/h5-10,29,34-35H,11-12H2,1-4H3/b21-14+/t28-/m0/s1
4.3 InChlKey
QHSKTXIVDNQGKT-BSKIJULFSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)/C(=C(/C)\NCC4=NC(=NO4)COC5=CC=CC=C5)/C3=O)O2)C)C(=O)C)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
