3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.7312 1.8211 -1.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8817 0.9861 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 2.0532 -1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1272 1.7100 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 -0.4867 -1.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 -4.5786 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 -2.2714 -0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -2.0079 0.6635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1242 -1.9475 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 -0.6174 2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 -0.8020 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 0.1127 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 0.6656 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 0.5250 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4105 1.3130 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8601 0.2302 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 -1.0521 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 1.6949 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 0.8852 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 1.4237 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 -0.1136 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -3.5389 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 1.9396 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 1.2075 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 -3.5325 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 0.9513 -2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 2.1358 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7438 1.2934 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 -2.9020 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -2.7252 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 -2.2183 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 0.0398 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4309 -0.8091 3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -1.5007 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 -0.1959 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9656 -2.0892 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 2.6218 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0720 2.9024 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 -3.2964 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 -2.7879 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 -4.5168 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 1.9938 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 0.1089 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4950 0.5823 -3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 1.5179 -3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1663 2.1414 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 3.0545 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5186 2.0918 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 1.6798 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8141 0.2013 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7611 1.6960 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 20 1 0 0 0 0
3 42 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
4.3 InChlKey
DPOVAJCRYIUTBD-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
4.5 lsomeric SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
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
