3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-0.5352 1.5371 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 -2.4715 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4891 -2.7094 -0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4740 -2.4718 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3949 3.3310 0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 -1.6592 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6420 2.7042 -1.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 -1.9193 -1.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 -0.3922 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 0.3455 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7424 0.1983 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 -1.7832 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4463 -0.3616 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -1.9609 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -0.5765 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8647 -2.5726 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 1.7458 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 -1.8383 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 2.1641 0.3301 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6747 0.3066 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -2.4439 0.4067 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5709 2.4112 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7337 1.6919 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 3.2469 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5219 2.7433 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 -3.7180 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 -1.9924 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 3.9464 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9696 -1.1861 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4022 4.5470 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9591 -0.8620 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 -0.1089 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 -3.6520 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 2.3873 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 1.4515 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5965 -0.2376 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 -1.6427 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6127 3.4920 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6844 2.2073 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 3.9780 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 2.8165 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 3.7880 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 -4.0622 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5867 -3.5739 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 -4.5254 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 4.7328 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 3.1927 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7622 -0.2855 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3835 -1.9615 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7215 3.7749 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 5.2890 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2890 5.0277 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5517 -0.1001 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1618 -1.7488 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9017 -0.4971 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 18 2 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 25 2 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 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
28 30 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-[1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-6-oxobenzo[c]chromen-3-yl]oxypropanoate
4.2 InChl
InChI=1S/C23H24O8/c1-5-27-21(24)13(3)29-15-11-18(30-14(4)22(25)28-6-2)20-16-9-7-8-10-17(16)23(26)31-19(20)12-15/h7-14H,5-6H2,1-4H3/t13-,14+/m0/s1
4.3 InChlKey
ZKSQWJAJUIHRCI-UONOGXRCSA-N
4.4 Canonical SMILES
CCOC(=O)[C@H](C)OC1=CC2=C(C3=CC=CC=C3C(=O)O2)C(=C1)O[C@H](C)C(=O)OCC
4.5 lsomeric SMILES
-
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
