3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.6787 1.9963 -1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3506 2.4945 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6815 1.5915 0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 1.3567 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 -0.7592 -1.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8527 -4.4271 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -4.6149 -1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 -2.1461 -0.1617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 -1.9172 0.8143 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1143 -1.7824 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 -0.3943 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 -0.7942 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 0.3975 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6036 0.8660 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 0.5855 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 1.5668 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 0.6517 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -1.1572 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 1.6896 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 1.8136 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3471 1.3590 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6102 -0.3170 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 -3.3912 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0588 1.8014 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9466 0.9801 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 -3.3396 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6671 1.1010 -2.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 3.9122 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 0.8769 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 -2.8522 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 -2.4708 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6502 -2.1347 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1763 -0.5107 3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 0.1819 3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 -1.3643 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1943 0.2884 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -2.2195 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1507 2.6662 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4295 2.7350 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 -3.0035 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0090 -2.6390 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9788 1.2041 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 0.1963 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6867 0.8349 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 1.6046 -3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 4.3092 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 4.3489 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9316 4.1885 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4733 -4.5240 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0089 1.1806 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 -0.2173 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5518 1.3072 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 21 1 0 0 0 0
3 42 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 26 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C21H23NO7/c1-27-17-7-5-12-13(9-15(17)24)14(22-18(26)10-23)6-4-11-8-16(25)20(28-2)21(29-3)19(11)12/h5,7-9,14,23,25H,4,6,10H2,1-3H3,(H,22,26)/t14-/m0/s1
4.3 InChlKey
RVXIFZWWLUCACR-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)O)NC(=O)CO
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
