3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 0 0 0 0 0 0999 V2000
1.0791 -1.1972 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8415 -4.1671 -0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 -1.7844 0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1157 -0.6992 -1.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 1.9529 0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 4.1841 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 4.6357 0.1874 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 1.0199 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 0.1883 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 2.4045 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 0.6302 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 -0.4577 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8650 2.8063 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3374 0.5092 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -1.6096 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 3.5900 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6915 -0.5949 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 -2.8589 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 0.8754 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 -0.3423 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -1.8264 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3488 -3.0444 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 0.3907 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -0.8270 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 -0.4606 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 -0.9684 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9113 -2.3488 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 3.7965 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7411 4.7769 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 0.2850 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3837 5.5635 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2237 -3.7287 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 1.5333 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1840 -0.6343 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2955 -1.9796 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1038 0.6871 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 -1.4862 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0834 -2.9767 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6606 -1.5540 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9835 -2.9701 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 22 2 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 11 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)benzoate
4.2 InChl
InChI=1S/C20H13N3O4/c1-26-20(25)11-4-2-10(3-5-11)16-14-9-21-23-19(14)22-17-13-7-6-12(24)8-15(13)27-18(16)17/h2-9H,1H3,(H2,21,22,23)
4.3 InChlKey
VJOLKMRQOXCQMD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)C2=C3C(=C4C=CC(=O)C=C4O3)N=C5C2=CNN5
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
