3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
3.8546 0.6423 -2.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1178 -2.2699 -0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9757 -2.7005 1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1767 0.7251 -0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 1.8197 -0.1070 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.2506 -1.4780 0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9047 0.3875 -0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0906 -0.5084 0.5919 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6084 0.9340 2.0168 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4354 0.1108 -0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4988 -0.1407 2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 0.3986 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 2.1705 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 -0.3854 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5141 2.4306 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 0.9030 -1.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4566 -1.9541 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 0.7251 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 2.1571 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5695 0.2605 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7686 0.5242 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 -1.1189 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 0.8907 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7096 -1.9079 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 -3.6127 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 0.1179 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -1.2620 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1633 2.1407 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 0.1766 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 1.2007 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 -0.9504 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 -0.9930 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 0.2638 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6335 1.1382 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 -0.5200 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2217 2.5762 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8307 2.9569 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 2.1476 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 3.5174 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 1.9809 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5736 2.7393 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 2.5521 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -2.4270 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -0.5488 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1999 0.7811 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3580 1.0358 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 1.1642 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 1.9661 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6672 -2.9824 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 -3.7344 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -4.3216 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 -3.8005 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8379 -1.8510 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1983 2.4546 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5914 2.4339 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8211 2.6542 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 47 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-7-methoxy-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/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,16-,20+,22-/m1/s1
4.3 InChlKey
OYMQKBZMKFJPMH-MDIKWQLESA-N
4.4 Canonical SMILES
CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O
4.5 lsomeric SMILES
C[C@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)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
