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
5.4626 1.6397 0.0479 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 2.0917 1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 2.3359 0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 1.0075 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0408 -0.1042 2.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 -4.5524 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 -2.2265 0.5119 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 -2.0502 -0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0110 -2.1650 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 -0.8992 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 -0.7990 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 -0.0221 -1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 0.6613 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 0.5125 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 1.4498 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 0.1064 -1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 -0.9760 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 1.6421 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 1.5693 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 0.9006 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 0.0571 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9772 -3.4678 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 1.8318 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 1.1888 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0428 -3.3658 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 1.3784 2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 1.6787 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 0.5767 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 -2.9276 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 -2.9334 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 -2.5447 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 -1.1944 -3.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 -0.3099 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -1.4050 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 -0.4220 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 -1.9845 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 2.5553 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1897 2.6572 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 -4.3452 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 -3.0258 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 -2.6593 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1017 0.4747 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2133 0.4861 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 1.0956 2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 2.0340 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4250 0.6143 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5972 1.8071 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 2.1544 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5009 0.8151 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8644 -0.4763 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0976 0.7334 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 28 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 42 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
4. 国际命名与标识
4.1 IUPAC Name
N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(25)20(26-2)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
4.3 InChlKey
PKYOHQGXPPVIGD-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
4.5 lsomeric SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)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
