3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.1644 3.4868 -0.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 -0.6867 1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 2.0320 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 1.6915 -1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 0.9786 0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1994 -2.6037 -1.5315 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3664 0.1240 -0.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5191 -0.6332 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 -2.1245 -0.1382 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5743 1.6656 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 -0.3637 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -0.2655 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 -2.4572 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 2.0688 -0.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2399 -1.8912 -2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6022 -0.0281 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1244 -1.4949 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8326 1.4520 0.3436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1240 0.5498 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -1.8458 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3487 0.1845 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 -1.0091 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -0.8013 2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 1.9712 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -2.6649 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0792 2.1686 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 2.1019 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 0.0936 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 -0.0518 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 -3.4760 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3181 -2.4528 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 1.7462 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 -2.1797 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 -2.2212 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 1.6752 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -2.5163 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 -2.7835 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 3.7813 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5503 1.7219 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4150 -1.3011 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 1.4620 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 -1.5006 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 0.1589 2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -1.1990 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 1.5033 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8203 2.6689 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5667 2.5292 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 38 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 16 2 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S,12S,13S)-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-3,12,13-triol
4.2 InChl
InChI=1S/C18H23NO5/c1-23-12-4-3-9-7-10-14-17(24-2)15(21)11(20)8-18(14,5-6-19-10)13(9)16(12)22/h3-4,10-11,15,19-22H,5-8H2,1-2H3/t10-,11-,15-,18-/m0/s1
4.3 InChlKey
MFKPWBJXKCSPGK-KNORBDTNSA-N
4.4 Canonical SMILES
COC1=C(C2=C(CC3C4=C(C(C(CC42CCN3)O)O)OC)C=C1)O
4.5 lsomeric SMILES
COC1=C(C2=C(C[C@H]3C4=C([C@H]([C@H](C[C@]42CCN3)O)O)OC)C=C1)O
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
