3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
0.7085 1.9626 -1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 2.1451 -1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 0.8087 0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 1.7028 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5537 -0.2924 -1.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -4.5911 -0.5555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 -2.2661 -0.5505 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7263 -2.1191 0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1501 -2.2385 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 -0.9812 2.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 -0.8617 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -0.1316 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 0.5578 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 0.4422 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 1.3180 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -0.0360 1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7701 -1.0392 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5641 1.5989 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 1.4052 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 0.7313 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 -0.0362 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -3.4948 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 1.8501 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 1.1964 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -3.3619 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 1.2373 -2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 3.5162 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -0.1734 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9425 1.1503 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -3.0016 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 -2.5891 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 -3.0283 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -0.3690 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0857 -1.2832 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6817 -1.4370 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1558 -0.5654 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0985 -2.0547 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 2.5015 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 2.7535 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 -2.6605 -1.7320 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2775 -4.3353 -2.2355 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3493 -2.9997 -2.9654 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1328 1.9032 -3.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 0.3766 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5510 0.9045 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 4.0477 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 3.6067 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2233 3.9708 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2484 -1.1761 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3087 -0.1169 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 0.0264 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0233 0.0608 1.1108 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4640 1.4183 2.1443 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9564 1.5618 1.2042 H 1 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 24 1 0 0 0 0
4 29 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 35 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 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 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 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 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 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
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
M ISO 6 40 2 41 2 42 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1/i1D3,2D3
4.3 InChlKey
IAKHMKGGTNLKSZ-BLYUGYDFSA-N
4.4 Canonical SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC([2H])([2H])[2H])OC)OC)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
