3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
3.6759 -1.3438 1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1397 1.1085 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -2.3553 1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -3.3809 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 -3.8354 0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 2.1133 -0.7657 N 0 0 2 0 0 0 0 0 0 0 0 0
0.3012 1.8593 0.7488 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8572 1.8906 0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0219 3.0714 -0.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6622 0.7750 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1839 3.0962 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 -0.5047 0.4852 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3972 0.5575 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9488 -0.2628 -1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1193 0.8976 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 3.2143 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 2.1830 2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -0.7309 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 0.4739 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 -1.2738 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 2.8972 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 1.4212 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1995 -0.9189 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 -1.6279 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4443 -0.0044 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6016 -1.2681 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5050 -0.2197 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0159 -3.0652 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 -4.7674 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 2.8013 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1279 3.9822 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7021 1.1136 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 0.5926 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 2.9182 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6452 4.0916 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 -1.1728 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 1.1413 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 0.5617 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 2.5983 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 4.2521 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 2.2916 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 1.3900 2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 3.1162 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 3.3733 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 3.3410 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 -0.8676 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 0.1687 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 0.8695 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 -1.3914 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -1.2386 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 -2.2629 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5416 -0.3832 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 -0.2768 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 -4.8803 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 -5.1145 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 -5.3581 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 49 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 28 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3R,5S,6R,10S)-5-hydroxy-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.15,19.02,10.03,8.017,20]henicosa-1(19),13(20),17-triene-18-carboxylate
4.2 InChl
InChI=1S/C23H27NO5/c1-11-9-24-10-12-4-5-14-16-13(6-7-29-14)17(21(26)28-3)18-19(16)22(12,2)15(24)8-23(11,27)20(18)25/h11-12,15,27H,4-10H2,1-3H3/t11-,12-,15-,22-,23+/m1/s1
4.3 InChlKey
CBULSUOPAXBENF-VBIFSVJFSA-N
4.4 Canonical SMILES
CC1CN2CC3CCC4=C5C(=C(C6=C5C3(C2CC1(C6=O)O)C)C(=O)OC)CCO4
4.5 lsomeric SMILES
C[C@@H]1CN2C[C@H]3CCC4=C5C(=C(C6=C5[C@]3([C@H]2C[C@]1(C6=O)O)C)C(=O)OC)CCO4
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
