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
0.9301 1.9475 -1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6464 2.1070 -1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9128 0.7612 0.9302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0421 1.7396 0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 -0.2627 -1.7207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 -4.6025 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -2.2768 -0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 -2.1203 0.4683 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0143 -2.2436 1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 -0.9910 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 -0.8562 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -0.1489 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 0.5455 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 0.4424 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 1.2987 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 -0.0649 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 -1.0237 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 1.6048 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 1.3742 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 0.6955 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 -0.0125 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -3.5097 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 1.8680 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 1.2223 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 -3.3864 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 1.2224 -2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 3.4764 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7443 1.1938 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 -2.9974 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 -2.5869 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -3.0399 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 -0.3718 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 -1.2978 3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 -1.4513 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -0.6015 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9161 -2.0365 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 2.5026 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 2.7740 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 -3.0268 -2.9475 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4552 -4.3627 -2.2048 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7773 -2.6869 -1.7075 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1820 0.2300 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 0.8818 -2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 0.3669 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 1.8912 -3.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 3.5631 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4653 3.9248 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 4.0167 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7546 1.6139 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 1.4583 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8338 0.1050 1.0799 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 42 1 0 0 0 0
4 24 1 0 0 0 0
4 28 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 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 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
M ISO 3 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-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/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1/i1D3
4.3 InChlKey
JRRUSQGIRBEMRN-VSLDJYOXSA-N
4.4 Canonical SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
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)OC)OC)O
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
