3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
4.5437 0.6251 1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 -2.5509 -0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7594 2.6649 -1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 2.4670 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 -0.1898 0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 -0.0030 1.5996 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 0.0771 -1.7336 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -0.3483 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3150 0.4880 -0.8428 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0523 -1.8417 0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8631 -0.3950 -0.3858 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6636 0.1208 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 -1.8722 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 0.1468 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1384 0.2647 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 -2.6695 -0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2481 0.7618 2.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8355 0.3163 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 1.9803 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2847 0.4384 2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 0.1341 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 -4.1272 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 -0.0082 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4101 0.0672 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 -0.2026 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 4.0911 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 -0.1279 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6810 -0.2595 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6627 -0.0479 2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -0.8458 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 -2.3740 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 -0.1946 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 -0.6466 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 0.9988 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 -2.3639 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 -2.3733 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 -2.2901 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 0.4986 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 1.8313 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5469 -0.5121 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 1.2080 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7888 0.0208 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 -4.7120 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 -4.2856 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 -4.5565 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7219 -3.0637 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 0.1746 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 -0.3089 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 4.4180 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 4.4371 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 4.5149 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6364 -0.4108 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0763 -0.8622 2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2761 0.9393 2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6721 -0.1219 2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 1 0 0 0 0
2 46 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 19 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 31 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 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 18 2 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15S,17S,18S)-17-[(1R)-1-hydroxyethyl]-7-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
4.2 InChl
InChI=1S/C22H26N2O5/c1-11(25)15-8-12-10-22(21(27)29-3)18-14(6-7-24(19(15)22)20(12)26)16-9-13(28-2)4-5-17(16)23-18/h4-5,9,11-12,15,19,23,25H,6-8,10H2,1-3H3/t11-,12+,15-,19+,22-/m1/s1
4.3 InChlKey
OZUSKNIPJRUWKJ-VKGPKCIYSA-N
4.4 Canonical SMILES
C[C@H]([C@H]1C[C@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O
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
