3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
5.2860 -2.2248 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 -3.5032 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 -0.0646 0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 -0.2597 -1.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7572 -0.0521 0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -0.2620 0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8609 0.8772 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 -0.0635 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 2.2019 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 1.1624 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7593 2.3598 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 -1.2602 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 0.7277 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8578 0.9280 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 -1.6125 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 -2.3097 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 1.1370 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5096 -1.3079 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 3.7102 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 -0.0842 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 -0.1584 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 -0.1308 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4998 -0.8107 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 0.5743 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8793 -0.7843 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5633 0.6007 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4111 -0.0788 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2335 0.6882 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7078 3.0930 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2375 -0.1813 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2972 1.5765 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 0.6644 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3364 1.0103 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5373 1.7840 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4744 0.0232 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 2.0608 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 -2.2451 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 3.9165 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 3.7721 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 4.5117 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0974 -1.3663 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 1.1218 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5348 -1.3159 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9094 1.1704 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3250 0.6003 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9993 1.7542 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8738 0.2642 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 4-methoxybenzoate
4.2 InChl
InChI=1S/C22H19NO5/c1-12-11-22(2,3)23-18-16(12)9-15(10-17(18)19(24)20(23)25)28-21(26)13-5-7-14(27-4)8-6-13/h5-11H,1-4H3
4.3 InChlKey
MCDZJWXLFWUNHA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(N2C3=C1C=C(C=C3C(=O)C2=O)OC(=O)C4=CC=C(C=C4)OC)(C)C
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
