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
5.3380 1.8610 -0.0747 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 1.9603 1.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 2.0581 1.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 0.6729 -0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 0.0343 1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 -4.6532 0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 -2.3272 0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 -2.0905 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0207 -2.2295 -1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6171 -0.9931 -2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 -0.7984 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4399 -0.1648 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8082 0.5486 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6731 0.4795 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 1.2909 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 -0.1119 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 -0.9136 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3025 1.6465 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 1.3355 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5946 0.6372 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4579 0.1679 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 -3.5932 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7186 1.9139 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 1.3190 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8175 -3.5532 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 1.2471 2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9766 3.4204 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9171 0.8354 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3065 -2.9312 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 -2.5622 -2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7211 -3.0396 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 -0.3579 -2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2292 -1.3174 -3.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 -1.5315 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 -0.6632 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9230 -1.9046 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 2.5304 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9723 2.7580 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 -3.1658 2.9599 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1985 -4.5615 2.2255 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -2.9113 1.7447 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2035 0.1319 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 1.9217 3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 0.3864 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8308 0.9161 2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 3.8612 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 3.4896 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0391 3.9800 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8195 -0.2258 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3494 1.0481 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9717 1.0509 -1.6330 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
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-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/i1D3
4.3 InChlKey
PKYOHQGXPPVIGD-VSLDJYOXSA-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
[2H]C([2H])([2H])C(=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
