3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
0.3384 -0.6489 0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 -1.8904 -2.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3234 -2.7164 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1228 -2.4814 1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 2.5701 1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 -1.0996 -0.9011 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 0.8921 -0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9231 -0.1104 -0.8712 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1341 -0.0306 0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5234 2.0524 0.4273 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1086 0.6439 -1.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8251 -1.1489 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 0.6215 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 2.6760 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 2.0493 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 1.7170 1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4720 -0.0376 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 -0.1790 -2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 4.0787 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6598 -0.0962 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 -1.5112 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8001 0.7229 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 -1.8961 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 0.9284 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 0.4014 0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6111 -1.0730 -2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 -0.1812 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 -2.1392 1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -1.6602 1.2641 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0574 1.5726 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -2.0260 2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 1.3568 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 -0.4629 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 2.8067 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 0.8071 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 -1.7371 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 1.6694 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9556 0.6374 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 2.6056 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 1.1069 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 2.6348 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 1.1983 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0349 0.0238 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -1.0029 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 4.1045 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 4.4907 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 4.7408 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 -1.9244 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8239 -2.1137 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 -1.6418 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4835 0.2931 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6428 1.7740 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2936 0.6887 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6224 1.6190 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 1.5365 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 -0.3560 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4087 -0.5291 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -1.7407 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 -1.7036 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 -0.0769 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4625 0.4227 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -2.3674 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 -1.8944 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 1.2520 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6926 1.9954 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 -2.1780 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 -2.2665 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7118 3.3043 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 12 2 0 0 0 0
3 23 2 0 0 0 0
4 29 1 0 0 0 0
4 67 1 0 0 0 0
5 30 1 0 0 0 0
5 68 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 26 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 31 2 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4Z,6S,8S,10Z,12S,15S,16S,17S)-6-hydroxy-8-(hydroxymethyl)-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
4.2 InChl
InChI=1S/C25H37NO5/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)31-25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10-/t17-,18+,19+,20-,21+,23+,25+/m1/s1
4.3 InChlKey
IXONDWQZWWLZDF-LWCQKGSWSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@@H](NC(=O)[C@]23[C@@H](/C=C(\C[C@@H](C[C@@H](/C=C\C(=O)O3)O)CO)/C)C=C1C)CC(C)C
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
