3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
-0.2306 3.3539 2.1287 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4065 2.8935 0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6529 0.7928 -1.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5293 4.0943 1.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 -3.0666 0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 -4.3156 2.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 3.7752 -1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 -0.7988 -1.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -6.4984 0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 -1.9388 -2.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 -3.2628 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 2.0823 0.5533 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4730 0.7386 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0665 -3.5254 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 1.4043 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 -0.1774 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0655 -0.3000 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 1.1734 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2810 -4.9109 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 0.8749 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 2.9850 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 2.4687 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 1.2309 1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 -5.1550 0.1097 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5756 -0.6520 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4773 0.6093 -0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6231 0.1734 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 -0.2210 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 -4.1687 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9712 0.7493 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0600 1.2442 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 3.7000 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0833 1.2748 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3430 -1.6951 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5749 0.5723 2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3022 4.4952 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 -1.8712 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 -1.9250 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0367 -3.3204 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -4.0735 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 -3.4027 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3262 -2.7705 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 -0.8323 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -5.0120 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -5.6751 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 1.3323 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 0.5695 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 0.6079 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 1.8627 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 -5.0818 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7140 -1.7274 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7835 -0.4400 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 1.2498 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6343 1.7873 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 -7.1905 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 -6.6958 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1546 1.1761 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8132 2.3127 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8566 2.3466 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1729 1.1623 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6974 0.8179 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8916 -2.1977 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9548 -2.1525 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4097 -1.9230 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0809 1.0084 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4983 0.7057 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7923 -0.5004 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 5.1297 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0442 5.1348 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 3.8201 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 -2.4256 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 29 1 0 0 0 0
5 71 1 0 0 0 0
6 29 2 0 0 0 0
7 32 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 24 1 0 0 0 0
9 55 1 0 0 0 0
9 56 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 43 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 33 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 34 1 0 0 0 0
30 54 1 0 0 0 0
31 35 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 36 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-6-[(7R)-7-acetyloxy-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]-2-aminohexanoic acid
4.2 InChl
InChI=1S/C27H35ClN2O6/c1-6-16(2)13-17(3)10-11-19-14-20-21(15-30(19)12-8-7-9-22(29)26(34)35)24(32)27(5,36-18(4)31)25(33)23(20)28/h10-11,13-16,22H,6-9,12,29H2,1-5H3,(H,34,35)/b11-10+,17-13+/t16-,22+,27-/m1/s1
4.3 InChlKey
QTKJPFQTRUDUFR-YQMHYXGYSA-N
4.4 Canonical SMILES
CC[C@@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CN1CCCC[C@@H](C(=O)O)N)(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
