3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 78 0 1 0 0 0 0 0999 V2000
-0.1010 -2.6482 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 -2.4161 0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 1.7626 2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 -1.9286 2.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 2.8221 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9349 -0.2276 1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0385 0.4839 -1.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 -0.4662 -1.4022 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9878 0.7511 0.4459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1640 -1.4062 -0.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4688 1.1330 1.0200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8465 -0.2147 -0.7779 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7613 -0.2339 1.4059 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3252 -1.1208 0.2061 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4753 -0.0320 1.2745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0243 -1.5885 1.2434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2296 -0.4146 0.8976 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8107 2.0707 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2956 2.1017 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 1.4662 -0.0583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8405 0.6644 1.2222 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1838 -0.8666 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1962 -1.0411 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 0.5621 -1.3022 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9468 0.9494 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 1.9412 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 -1.3293 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 -3.3453 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0705 -1.1693 -2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 -1.1027 -3.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5347 4.2119 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1677 0.4356 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 0.1957 -3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 0.2362 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 0.1271 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 -0.4464 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 -2.4356 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 2.6667 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4065 3.0810 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 2.2735 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4537 2.2404 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 1.3326 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 -1.1864 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0516 -1.5428 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 -0.8844 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 -2.1294 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 1.0408 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9445 1.3670 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 0.8276 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 1.6898 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 2.9094 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 2.6776 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6506 -2.3499 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0840 -1.4027 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -0.9341 2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -3.8156 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5695 -4.1161 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 -1.9723 3.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 -2.2175 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 -0.6953 -3.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 -1.7409 -2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 -0.0772 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -1.4558 -4.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5982 4.4593 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0917 4.5715 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 4.7362 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9667 -0.3101 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 0.8858 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 1.1963 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 0.1366 -3.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 0.9954 -3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 -0.7649 -3.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 28 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 52 1 0 0 0 0
4 16 1 0 0 0 0
4 58 1 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 21 1 0 0 0 0
6 32 1 0 0 0 0
7 24 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
18 26 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,21-diol
4.2 InChl
InChI=1S/C25H39NO7/c1-6-26-11-21(2)8-7-15(30-4)24-18(21)19(27)25(20(24)26)23(32-12-33-25)10-14(29-3)13-9-22(24,28)17(23)16(13)31-5/h13-20,27-28H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1
4.3 InChlKey
GLMFFCVWRKKBJB-ZVAWHEGMSA-N
4.4 Canonical SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)O)OC)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
