3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
0.6281 -2.1542 0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 -2.0077 0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 0.3785 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7994 -0.9042 1.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2083 -1.2071 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 1.7721 2.3067 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 2.1506 1.2177 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4760 3.1651 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 2.6326 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 1.3966 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 0.9374 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 0.1790 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 0.1237 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2388 -0.9603 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 1.4478 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 0.6590 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 -0.6450 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 -0.8945 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 0.3063 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9724 -0.4329 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8780 -0.8667 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9710 -0.8337 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2786 -2.4151 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 -1.9372 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 0.1101 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9323 2.7303 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 3.8323 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 3.8219 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 3.4338 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 2.4175 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0562 2.3821 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 1.2738 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0247 2.5958 2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 1.4700 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -1.1629 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 -1.1871 -2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 -2.4616 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -3.3845 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 -1.6518 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2261 -2.9248 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -1.2127 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 -1.6954 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3944 0.1906 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0347 0.8418 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0973 -0.9031 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 -1.1166 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 2 0 0 0 0
5 22 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-amino-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
4.2 InChl
InChI=1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)
4.3 InChlKey
IRVWPZRYDQROLU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)O)N)OC)OC
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
