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
-1.0721 -1.9262 1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 -1.7470 0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9641 0.1823 -0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 -1.9037 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4016 -0.4905 1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 3.3730 0.9498 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 2.2843 0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2022 2.8391 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 1.8634 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 0.9414 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4172 0.8888 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -0.1017 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6715 -0.1818 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 -0.9819 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 0.9709 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 0.8153 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -1.2928 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 -0.8890 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 0.0832 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 3.2176 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 -0.3723 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 -1.6620 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 -1.3212 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 -1.5473 2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1734 -2.9648 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6078 1.0396 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 -1.1167 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 2.1054 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 3.6823 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 3.2586 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1549 2.4387 -2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 1.3023 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 4.2764 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2853 1.7318 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 1.6704 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 -2.0325 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 2.2507 2.7562 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3226 3.3621 2.7446 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9665 3.9854 2.8674 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6943 -2.3824 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -2.3802 2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 -1.3417 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -0.6699 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 -2.7622 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 -3.5554 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 -3.5411 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4182 0.7010 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2644 2.0715 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6848 1.0046 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -1.0419 -2.5837 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7625 -0.1153 -1.2329 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5220 -1.6024 -1.8198 H 1 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
M ISO 6 37 2 38 2 39 2 50 2 51 2 52 2
4. 国际命名与标识
4.1 IUPAC Name
(7S)-1,2,3-trimethoxy-10-(trideuteriomethoxy)-7-(trideuteriomethylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
4.2 InChl
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1/i1D3,2D3
4.3 InChlKey
NNJPGOLRFBJNIW-AHQJRMJXSA-N
4.4 Canonical SMILES
CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])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
