3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 93 0 1 0 0 0 0 0999 V2000
7.1141 -1.2124 -0.0410 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 0.3198 -0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2613 -1.2138 1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5518 -3.0000 0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 -3.0325 0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 1.6037 -0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 5.5287 -0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 -1.3919 -0.8308 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 2.0949 1.1229 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1057 0.7839 -0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0774 -2.8028 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1925 -1.9340 -0.8457 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1315 -1.4771 -1.9444 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6989 -2.9131 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 -0.9563 -0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9849 0.1767 0.9663 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4671 -1.0409 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -2.1201 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3671 -1.5581 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 -1.9368 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 0.5919 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 -0.3276 0.9410 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7066 1.3592 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7955 0.1624 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8575 1.3214 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 1.5943 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 3.0510 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9602 2.9347 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 0.4977 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 2.0273 2.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 1.7750 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 -0.6267 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 1.8732 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5136 -0.4306 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 2.9333 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8861 3.1425 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 4.1899 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 4.2942 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 -1.5382 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3785 3.2871 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 -3.5805 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4151 -2.8976 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 -5.0462 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 6.6481 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 -5.5011 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -5.6528 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 -0.9117 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4397 -3.6575 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 -3.2696 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -0.5036 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -0.5720 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6242 -0.2312 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2689 -1.7679 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5625 -2.2084 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1491 -2.1435 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 1.6511 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 0.4162 2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 -0.5862 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8368 0.3340 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8909 1.1488 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2957 2.2027 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6274 -1.3441 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6247 1.6120 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0811 0.8003 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 2.9631 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1275 4.0515 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 3.1215 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5385 3.7389 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 3.0341 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6533 1.6317 2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4124 1.3854 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -1.6214 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 2.8732 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 5.0341 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7853 2.9942 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7089 4.3090 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8269 2.6582 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4216 -3.2901 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0634 -5.4981 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4163 7.5462 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 6.7379 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1924 6.6313 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2963 -6.5939 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8385 -5.1235 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -5.1275 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8869 -5.3845 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -6.7453 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3270 -5.2858 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
1 42 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 18 1 0 0 0 0
3 62 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 38 1 0 0 0 0
7 44 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 50 1 0 0 0 0
9 23 1 0 0 0 0
9 27 1 0 0 0 0
9 30 1 0 0 0 0
10 33 1 0 0 0 0
10 34 2 0 0 0 0
11 39 2 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 52 1 0 0 0 0
17 24 2 0 0 0 0
17 53 1 0 0 0 0
19 22 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
33 36 1 0 0 0 0
34 39 1 0 0 0 0
35 37 2 0 0 0 0
35 73 1 0 0 0 0
36 38 2 0 0 0 0
36 40 1 0 0 0 0
37 38 1 0 0 0 0
37 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 78 1 0 0 0 0
43 45 1 0 0 0 0
43 46 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
4.2 InChl
InChI=1S/C35H42N4O6S/c1-19(2)27-18-46-32(37-27)26-16-29(23-11-12-28(44-5)20(3)30(23)36-26)45-22-14-24-25(15-22)33(41)39(4)13-9-7-6-8-10-21-17-35(21,34(42)43)38-31(24)40/h8,10-12,16,18-19,21-22,24-25H,6-7,9,13-15,17H2,1-5H3,(H,38,40)(H,42,43)/b10-8-/t21-,22-,24-,25-,35-/m1/s1
4.3 InChlKey
XQOBFRSIHBMNMC-PLGQPLIWSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)O)C)C6=NC(=CS6)C(C)C)OC
4.5 lsomeric SMILES
CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)O)C)C6=NC(=CS6)C(C)C)OC
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
