3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-3.2659 -2.7870 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 -1.4694 2.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -2.2610 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 -0.6911 0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8623 3.0533 -0.6092 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.7998 0.1053 -0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8081 2.3027 0.6638 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4816 0.9641 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 0.9221 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 -0.1052 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5917 2.0275 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 2.3434 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 0.8397 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 -1.2066 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 0.5668 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 -0.7675 1.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6072 -1.5973 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -1.1698 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3368 4.4106 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 0.6779 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 -1.2878 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 -0.3927 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -1.8782 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3115 -2.5998 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 2.8953 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 1.0062 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 0.4030 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 1.8232 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 2.9212 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8164 2.3038 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 2.8889 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 -1.8564 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 1.2335 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2629 -0.5980 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -1.8906 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 4.9447 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 4.4350 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 4.9814 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1822 1.3817 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 -0.9561 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1446 -2.7044 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6114 -1.6995 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -3.5738 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 -1.9376 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -2.2128 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 40 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 20 2 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,12R,15S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-ol
4.2 InChl
InChI=1S/C19H21NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14-15,21H,3-5,10H2,1-2H3/t14-,15+,19-/m1/s1
4.3 InChlKey
OGNDWOLQVJVEIF-ZRGWGRIASA-N
4.4 Canonical SMILES
CN1CCC23C=C(C(C=C2C1CC4=CC5=C(C=C34)OCO5)O)OC
4.5 lsomeric SMILES
CN1CC[C@]23C=C([C@H](C=C2[C@H]1CC4=CC5=C(C=C34)OCO5)O)OC
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
