3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
2.8017 0.0224 -0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -3.6055 0.3701 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5257 1.6687 -0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 -3.2585 -1.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 0.4538 1.3696 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.2804 2.1310 -0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 0.9850 0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0925 1.5907 0.6916 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3697 -0.9225 0.9871 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2078 0.6320 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 2.2786 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 2.0913 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 -1.4022 -0.3910 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1730 -1.1138 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3391 1.2624 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 0.0347 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 1.1890 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 -1.2980 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 0.1496 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 1.4743 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 -2.8493 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 1.5112 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3854 -0.7384 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7151 1.9506 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6226 -0.2744 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7826 1.0496 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 -5.0123 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 2.4206 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 -1.5858 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 -0.2484 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3764 1.4455 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 2.5509 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 3.1171 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3605 3.0514 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6195 1.4042 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -0.8296 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 -1.1766 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 -2.0526 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 1.9793 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8475 0.2755 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -1.9208 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9692 -1.6696 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 3.1050 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0574 0.7103 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8140 2.4508 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 -1.7734 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8421 2.9819 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4680 -0.9561 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9805 1.8713 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7529 1.3888 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 -5.4983 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 -5.2119 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -5.4120 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 49 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
6 43 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 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 18 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 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
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 15-(2-hydroxyethyl)-16-oxa-10,19-diazapentacyclo[13.3.2.03,11.04,9.012,19]icosa-3(11),4,6,8-tetraene-18-carboxylate
4.2 InChl
InChI=1S/C21H26N2O4/c1-26-20(25)15-11-27-21(8-9-24)7-6-17-19-14(10-18(15)23(17)12-21)13-4-2-3-5-16(13)22-19/h2-5,15,17-18,22,24H,6-12H2,1H3
4.3 InChlKey
GAMRURZRBQMIOC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1COC2(CCC3C4=C(CC1N3C2)C5=CC=CC=C5N4)CCO
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
