3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 38 0 1 0 0 0 0 0999 V2000
-1.0576 -2.5779 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -3.0729 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 2.5979 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 0.6588 0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 -1.2397 -0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 -0.8064 0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4224 -1.2054 -0.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1162 -1.5052 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2370 0.0424 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4239 1.1101 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 -2.3822 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 1.4150 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 -0.5951 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3032 0.6822 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 0.2281 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 2.3844 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 1.5046 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 -1.2065 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 2.5737 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 1.3075 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6967 -0.5823 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 0.6685 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 -1.4648 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 -1.9265 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4604 -0.8516 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 -2.1851 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2213 -0.5899 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 3.2257 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1828 1.6763 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 -2.1843 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 3.5615 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 2.2928 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6285 -1.0733 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6693 1.1520 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
12 14 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5S)-3-oxa-12,20-diazapentacyclo[10.8.0.01,5.06,11.014,19]icosa-6,8,10,14,16,18-hexaene-4,13-dione
4.2 InChl
InChI=1S/C17H12N2O3/c20-15-10-5-1-3-7-12(10)18-17-9-22-16(21)14(17)11-6-2-4-8-13(11)19(15)17/h1-8,14,18H,9H2/t14-,17+/m1/s1
4.3 InChlKey
YVTWVVANWZQLQY-PBHICJAKSA-N
4.4 Canonical SMILES
C1[C@@]23[C@H](C4=CC=CC=C4N2C(=O)C5=CC=CC=C5N3)C(=O)O1
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
