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
0.5816 -2.0339 -1.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3145 -2.0102 -1.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 -0.5000 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7572 -0.2282 -1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 -2.1375 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3201 4.6019 -0.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 2.2802 -0.5813 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 2.0162 0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4040 2.2249 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 1.0367 2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 0.6839 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1150 0.2135 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -0.5632 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -0.5575 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -1.3055 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 0.2232 1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0351 0.7396 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6012 -1.7477 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -1.2878 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 -0.5263 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 -0.3638 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 3.5554 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 -2.0952 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 -1.5523 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1351 3.5461 -2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3305 -1.3709 -2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 -3.3473 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 0.5057 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8211 2.8224 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 2.5508 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3043 3.0616 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 0.3859 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 1.4110 3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 1.4969 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 0.8204 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4557 1.7141 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 -2.5967 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -2.9757 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 4.5520 -2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 3.2207 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8049 2.8663 -2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 -0.5234 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 -2.0839 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 -1.0288 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 -3.9423 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2719 -3.3579 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2198 -3.7916 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9750 1.5030 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0380 0.3913 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3470 0.3914 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 -2.9062 1.0350 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 28 1 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 51 1 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 19 1 0 0 0 0
16 20 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 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(7R)-10-hydroxy-1,2,3-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(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m1/s1
4.3 InChlKey
PRGILOMAMBLWNG-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)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
