3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-0.6818 -1.3158 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 -0.8522 1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 -2.1019 0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 -0.1717 0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 -3.3331 -1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1333 -0.9162 0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 2.6840 -0.1595 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.5152 1.4418 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1044 0.3021 0.3277 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9659 1.7491 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 -0.9306 -0.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6727 3.7306 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 3.2302 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4145 0.1826 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 2.6497 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 -0.6086 0.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1962 1.3387 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 0.8190 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 -1.0076 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 1.2670 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4409 -1.0308 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 0.0711 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 -2.3937 -1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2268 -0.7152 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 -1.5500 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 -2.2659 -3.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4370 -0.2727 3.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 1.2272 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 0.5661 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 -1.7650 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 3.8337 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 4.7034 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 3.4818 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 3.6588 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 3.4824 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7037 2.7653 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 -1.2544 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 1.1174 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5061 -1.8919 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 2.1258 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0644 -2.1444 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0844 -1.6214 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 -2.2425 -3.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 -1.3597 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -3.1291 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 0.6932 3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -1.0241 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5083 -0.1603 3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate
4.2 InChl
InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1
4.3 InChlKey
LMZHAKUXAHOCST-VNTMZGSJSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)C)C4=CC5=C(C=C4C3)OCO5
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
