3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-2.3118 -0.5646 1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 1.0620 -1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 -0.2397 2.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0297 2.7133 0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -3.4551 -0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9413 0.8619 0.4771 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5022 0.4371 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 2.0984 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 -0.2957 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 0.5378 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 0.0802 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9910 -0.1398 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 2.9536 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 -0.8653 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7668 -0.7878 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 -0.4605 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 0.1563 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 -1.9268 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 -1.8492 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4770 -0.9202 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 4.1613 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -2.4188 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9398 -0.3005 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3646 -0.8383 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 1.1854 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2995 2.7777 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 1.8349 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -0.5029 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -0.3548 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 0.5510 -2.5594 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5721 -2.3610 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 -2.2283 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 -1.3382 1.7902 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7803 4.8480 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 4.6745 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8048 3.8466 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -0.2390 -2.2755 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6978 1.6228 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3851 -1.1925 -0.1147 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1794 -3.7246 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 22 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 24 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 39 1 0 0 0 0
M ISO 4 30 2 33 2 37 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
5,6,7,8-tetradeuterio-4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one
4.2 InChl
InChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3/i2D,3D,4D,5D
4.3 InChlKey
RRZWAMPDGRWRPF-QFFDRWTDSA-N
4.4 Canonical SMILES
CC(=O)CC(C1=CC=C(C=C1)O)C2=C(C3=CC=CC=C3OC2=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=C(C(=O)O2)C(CC(=O)C)C3=CC=C(C=C3)O)O)[2H])[2H]
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
