3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
1.6337 2.8406 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 2.6245 0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 -2.9725 0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 -1.5535 -1.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 1.4569 -1.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 0.9279 2.2989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 -0.2766 0.6452 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 -2.2977 1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2615 1.2005 -1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1781 -0.6140 2.0481 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 -0.7153 -0.3959 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7206 0.3631 -0.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6534 -0.5146 -1.3666 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1473 -0.3219 1.0360 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1283 1.1907 0.8345 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4280 0.8279 -1.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4881 1.4101 0.1085 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0216 1.6733 -0.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9426 -0.0634 0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0892 -2.1793 -0.5901 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7806 -1.5637 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 -0.7775 -1.0115 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8082 0.4384 -1.8799 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7483 0.9486 0.8933 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4852 -0.0053 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4687 -1.4783 -0.1034 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3723 -0.3962 0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5416 -2.2467 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 0.8885 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2545 3.9226 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 -4.3490 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1456 -0.4661 2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3541 2.0781 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 0.4424 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 -0.6407 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7465 -0.8622 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 1.7313 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 1.5557 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 2.1572 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 -2.6390 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -2.2221 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 -2.2267 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 0.1628 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 1.7196 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8387 -0.3403 2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 1.0261 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 -0.4901 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 -1.3664 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0207 -1.2137 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6153 -1.8126 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 -3.2821 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 1.8128 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0768 0.4183 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7236 3.2232 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 -1.7295 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 2.2385 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 1.8338 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 -3.1223 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 4.6253 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 4.2367 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 3.9646 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -4.8930 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 -4.5185 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6886 -4.7547 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7258 -1.3912 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 0.3920 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2357 -0.5474 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 2.2744 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2161 3.0273 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2981 1.6124 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 54 1 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 31 1 0 0 0 0
4 22 1 0 0 0 0
4 55 1 0 0 0 0
5 23 1 0 0 0 0
5 56 1 0 0 0 0
6 24 1 0 0 0 0
6 57 1 0 0 0 0
7 27 1 0 0 0 0
7 32 1 0 0 0 0
8 26 1 0 0 0 0
8 58 1 0 0 0 0
9 29 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 38 1 0 0 0 0
17 24 1 0 0 0 0
18 39 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
20 28 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
4.2 InChl
InChI=1S/C23H37NO9/c1-30-8-20-7-24-16-13-14(32-3)15(20)22(16,11(31-2)5-10(20)25)9-6-21(28)17(26)12(9)23(13,29)18(27)19(21)33-4/h9-19,24-29H,5-8H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1
4.3 InChlKey
ZNDGYIOWZXCKQC-CSIVPCFASA-N
4.4 Canonical SMILES
COC[C@]12CN[C@@H]3[C@@H]4[C@@H]([C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]4([C@H]([C@@H]6OC)O)O)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
