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
1.0419 -1.9556 0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 -1.6991 0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9571 0.1410 -0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1510 -0.0566 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8425 2.5770 2.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 -2.2260 1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 2.1448 0.7743 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 2.0629 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2029 2.5932 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 1.5644 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 0.6370 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4303 0.6686 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 -0.2732 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6874 -0.4578 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6011 -1.0637 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 0.7942 -1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 0.6186 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 -1.8162 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 -0.9289 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.0025 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 -0.3234 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 2.3956 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3129 -2.3659 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 -1.6586 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4030 2.4029 3.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7300 -1.4704 2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 -2.9481 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 1.0919 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7320 -0.4461 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7664 2.7659 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 3.4199 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 3.0258 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 2.0947 -3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 0.9463 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 2.0081 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 1.5222 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3948 1.5416 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 -2.4861 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -3.4326 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8347 3.4048 3.1659 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0477 2.1344 4.0553 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1954 1.6824 2.8742 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3857 -2.3139 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 -0.7293 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 -1.0365 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 -3.4462 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 -2.7941 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 -3.5884 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1422 2.0975 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 0.8264 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5975 1.0829 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8043 -0.2333 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6107 -1.5208 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3147 0.1210 -2.2448 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 1 0 0 0 0
4 29 1 0 0 0 0
5 22 2 0 0 0 0
6 24 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 2 0 0 0 0
11 17 1 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 1 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 2 0 0 0 0
17 37 1 0 0 0 0
18 23 2 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 1 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 3 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-N-[(7S)-1,2,3,9-tetramethoxy-10-oxo-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)14-7-9-17(25)18(26-2)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1/i1D3
4.3 InChlKey
MDYALASTPGGXQH-AVSFSGARSA-N
4.4 Canonical SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C=C(C(=O)C=C3)OC)OC)OC)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1C=C(C(=O)C=C3)OC)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
