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
-2.8410 1.2724 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 -0.6162 -1.3951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 0.2289 -2.8379 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 -3.1123 -0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 -2.6356 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3648 -1.5498 3.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 2.4172 0.1525 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0325 3.5751 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1989 1.1021 -0.2130 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5279 3.2458 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 2.0612 -1.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1136 4.8196 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 1.2013 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 2.5037 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 4.9781 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 3.7305 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 -0.0436 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 -1.3325 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 0.1659 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 0.3916 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 -1.6391 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 -2.3451 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4342 -0.8562 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4893 -0.4152 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 -2.1070 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 -1.8464 -0.5471 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5340 -1.7929 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 -1.8824 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -1.6878 2.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0463 -1.9060 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 -1.8319 2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 -0.1327 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0492 -3.9605 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 3.8505 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5570 0.8755 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 4.1237 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 3.0458 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 2.4263 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1599 1.6482 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7691 0.2110 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5525 4.7494 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 5.7149 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 1.6207 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2350 2.5437 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 5.8599 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 5.1510 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0531 3.5146 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 3.9326 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 1.1354 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 -3.3347 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 0.1078 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 -0.4269 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 -2.3122 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -1.7768 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 -1.9638 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -1.8521 3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 -2.6268 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 -1.5984 3.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5903 0.0061 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 0.8308 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8773 -0.8561 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 -4.7041 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 -4.4815 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 -3.3823 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
2 32 1 0 0 0 0
3 20 2 0 0 0 0
4 25 1 0 0 0 0
4 33 1 0 0 0 0
5 26 1 0 0 0 0
5 57 1 0 0 0 0
6 29 1 0 0 0 0
6 58 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
21 27 1 0 0 0 0
21 29 2 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,13S,17S,19R)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
4.2 InChl
InChI=1S/C26H31NO6/c1-31-24-12-18-19(13-25(24)32-2)21-11-17(10-16-5-3-4-8-27(16)21)33-26(30)14-23(29)15-6-7-22(28)20(18)9-15/h6-7,9,12-13,16-17,21,23,28-29H,3-5,8,10-11,14H2,1-2H3/t16-,17+,21+,23+/m1/s1
4.3 InChlKey
AZYBQXPITOLDBL-ISFWSWAHSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)C[C@@H](C5=CC2=C(C=C5)O)O)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
