3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
1.6246 -3.8014 -0.2791 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 -0.8453 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 1.4180 0.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4226 -3.1836 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1149 4.7285 -1.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 2.8800 -2.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 1.2292 2.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 3.0565 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2196 -0.6603 -1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0820 1.3370 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 2.6127 -0.5207 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2560 -0.9230 1.0342 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1765 0.2270 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5455 -1.0791 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 0.0898 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 1.3375 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6017 0.3459 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 3.3662 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 -1.0780 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 -2.1917 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 -2.2172 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0869 -1.0089 2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 2.6132 1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 3.3868 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 0.0235 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4878 -2.2280 -0.5152 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7920 -0.8955 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2098 -1.0265 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 -1.9741 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2993 -2.1272 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 2.3545 1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9944 -0.7144 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6607 -3.6195 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 -0.0478 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2545 -0.7395 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4857 -0.6454 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 2.5136 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 2.3225 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 4.3166 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 3.6550 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -2.0314 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6030 -1.8884 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 -1.0711 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 -0.1331 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0476 3.2078 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 1.6633 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2921 0.7346 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9299 -1.5215 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 -1.6067 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5624 -2.6692 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9388 -2.8612 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3471 -2.3794 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2940 -4.4067 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1145 -3.6983 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7169 -3.8224 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 5.2211 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -0.1330 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6706 0.9775 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8543 -0.1576 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2446 -0.4775 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9092 -0.7035 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5959 0.0221 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8653 0.2230 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9337 -1.5660 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7519 -0.5397 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 1.0422 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 24 2 0 0 0 0
7 31 1 0 0 0 0
7 66 1 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
15 19 2 0 0 0 0
15 25 1 0 0 0 0
16 38 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 31 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
25 27 2 3 0 0 0
25 47 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 33 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 3 0 0 0
28 34 1 0 0 0 0
29 50 1 0 0 0 0
30 35 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
32 36 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[7-acetyloxy-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisoquinolin-2-yl]pentanedioic acid
4.2 InChl
InChI=1S/C26H30ClNO8/c1-6-14(2)11-15(3)7-8-17-12-18-19(13-28(17)20(25(34)35)9-10-21(30)31)23(32)26(5,36-16(4)29)24(33)22(18)27/h7-8,11-14,20H,6,9-10H2,1-5H3,(H,30,31)(H,34,35)
4.3 InChlKey
BVIXPBFQDINHQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1C(CCC(=O)O)C(=O)O)(C)OC(=O)C)Cl
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
