3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 68 0 1 0 0 0 0 0999 V2000
-0.7520 0.8321 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 1.0877 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 1.2494 0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8766 1.5157 -1.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9034 -0.1345 1.0489 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0033 -0.8406 -0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5410 -1.0447 -0.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2689 0.0667 0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3030 0.3870 -1.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2719 1.2338 0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8492 0.6456 -1.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4680 -0.3609 1.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4292 1.5786 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 -2.0976 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1964 -2.3963 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3077 0.9322 0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6808 -0.4296 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 0.3297 -0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6747 -2.1365 0.3495 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5390 -0.6123 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.9293 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6614 -1.6061 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 -1.0242 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 1.8379 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6135 0.1955 2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9693 0.5712 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 -1.2293 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6199 1.5262 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6176 1.8527 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7866 -0.9028 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 0.1539 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 2.1231 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 -1.1476 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3159 1.8280 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 2.4802 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 -2.9282 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 -2.4145 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 -3.0434 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 -2.9186 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 1.8898 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 -0.7588 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 0.3882 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 0.7466 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 -3.0643 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 -0.7112 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -0.4808 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 -2.7632 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8073 -2.0267 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 -1.2851 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 -2.3916 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 1.9390 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 2.7876 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7999 1.7080 -3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 1.0563 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -0.6383 2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6190 -0.3042 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4887 1.3333 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6881 -0.5185 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7631 -2.2174 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7275 1.0006 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2945 2.7406 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5881 2.0597 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 28 2 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 21 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3S,5S,7R,8R,12R,13R,18R,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-yl] acetate
4.2 InChl
InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+/m0/s1
4.3 InChlKey
ZPELMDXCJZDIBP-OWOZRORESA-N
4.4 Canonical SMILES
CC(=O)OC1C(=C)C2CCC13C(C2)C45CCCC6(C4CC3OC5N7C6OCC7)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]13[C@@H](C2)[C@]45CCC[C@@]6([C@H]4C[C@H]3O[C@H]5N7[C@@H]6OCC7)C
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
