3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 81 0 1 0 0 0 0 0999 V2000
-0.4454 -2.8319 -2.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5955 -1.1970 -1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 1.0991 2.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 3.0043 -2.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0708 2.3087 1.8818 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8323 3.7700 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1813 1.1112 0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -1.7697 -0.6308 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 -5.2819 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 -0.7507 0.4087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0975 -0.4224 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 -2.4221 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4272 0.4447 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 -3.1067 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 -2.0586 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 -1.1973 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6447 0.3911 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 -4.2207 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3583 0.8279 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3036 1.1786 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 0.5999 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 2.2960 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 1.9450 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0419 2.6791 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 1.6046 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9913 -0.2324 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2370 -6.0183 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -6.1948 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9439 1.7767 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 0.9442 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3646 -0.0604 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 2.5156 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2474 0.0980 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0001 -0.0512 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0053 2.5456 -3.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1330 1.5043 3.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 5.0271 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0777 1.3143 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0963 -1.1700 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 -1.2218 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9401 -3.1399 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -1.6581 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 -3.5024 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7269 -2.3671 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 -4.6125 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -3.7656 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4103 0.2209 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 0.8413 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -1.0161 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 1.6251 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0711 -6.8026 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 -6.4845 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 -5.3525 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 -6.6797 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 -6.9794 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 -5.6775 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 2.5554 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0280 -0.7117 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 1.9573 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 3.3128 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 3.0040 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9280 0.2585 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4650 -0.9486 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2860 -0.1791 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 3.2241 -4.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2452 1.5456 -3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 2.6065 -2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9048 1.9371 3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 1.5384 3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 0.4800 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 5.2743 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 5.0147 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 5.7955 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4062 1.2332 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5030 2.2405 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9693 1.4078 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4443 -1.3671 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9759 -1.0810 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -2.0398 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
4 22 1 0 0 0 0
4 35 1 0 0 0 0
5 23 1 0 0 0 0
5 36 1 0 0 0 0
6 24 1 0 0 0 0
6 37 1 0 0 0 0
7 30 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 3 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
17 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
25 29 1 0 0 0 0
25 32 1 0 0 0 0
26 31 2 0 0 0 0
26 49 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
4.2 InChl
InChI=1S/C30H40N2O7/c1-18(2)17-39-21-10-11-22(19(3)14-21)27(33)25-26(32(30(35)28(25)34)13-9-12-31(4)5)20-15-23(36-6)29(38-8)24(16-20)37-7/h10-11,14-16,18,26,33H,9,12-13,17H2,1-8H3/t26-/m1/s1
4.3 InChlKey
FFDFSSKAIAZONP-AREMUKBSSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OCC(C)C)C(=C2[C@H](N(C(=O)C2=O)CCCN(C)C)C3=CC(=C(C(=C3)OC)OC)OC)O
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
