3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
2.4969 1.2753 -0.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 3.3154 -1.6304 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 0.0023 2.4620 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 -1.2416 1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -2.0818 -2.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 2.1831 -0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 1.0120 0.7016 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5532 0.6047 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 1.3786 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 -0.0439 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 2.4280 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -0.5045 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1045 3.0304 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 -0.6600 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8021 -0.5040 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7778 -0.5761 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2221 0.2366 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 -1.5646 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 -1.4926 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4741 -1.6913 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 0.1001 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6448 -2.0229 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 -1.8234 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3309 -0.9312 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7120 1.1397 2.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 -1.5683 -3.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 1.3594 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 3.5017 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9775 2.4304 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 3.8105 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 -0.1909 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4582 -1.8551 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -2.3962 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9694 0.7896 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 -2.7928 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4151 -2.6240 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3617 -1.0406 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6854 1.0027 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 2.0422 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 1.2619 3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -1.7834 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 -0.5026 -3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 -2.0932 -4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 12 2 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
12 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 24 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-(2,5-dimethoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
4.2 InChl
InChI=1S/C20H17NO5/c1-21-17(13-10-11(24-2)8-9-14(13)25-3)16-18(22)12-6-4-5-7-15(12)26-19(16)20(21)23/h4-10,17H,1-3H3/t17-/m0/s1
4.3 InChlKey
RKNMPNRWVYODBM-KRWDZBQOSA-N
4.4 Canonical SMILES
CN1[C@H](C2=C(C1=O)OC3=CC=CC=C3C2=O)C4=C(C=CC(=C4)OC)OC
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
