3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 95 0 1 0 0 0 0 0999 V2000
-4.5310 4.2057 -1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 -0.8906 1.8653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0554 -3.5144 1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2415 -4.3293 -0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6799 4.5918 2.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0500 1.7619 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9362 2.2126 -0.5084 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 -3.0229 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 -1.8703 -1.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 -3.1374 -0.9061 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9318 0.9886 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 4.8220 0.6426 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -0.6247 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1492 0.2340 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 0.2443 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 1.4382 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1438 1.4474 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4078 -1.8194 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 3.5728 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 4.2877 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 1.8233 -0.8238 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1528 1.2549 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 0.2405 -2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 2.1446 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9710 4.2400 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 -3.8256 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -0.7609 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 1.0914 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1581 -0.3422 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 -3.4463 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0053 4.8556 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 3.3452 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 -1.2754 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 1.3170 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1299 -2.1063 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 -5.1593 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1551 3.7239 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 3.8931 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 -4.7064 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 2.5744 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2837 -2.6118 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 -3.0265 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 -5.5826 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3091 1.0351 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8446 0.0838 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 -0.4828 2.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 -4.1941 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5567 -4.7004 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 -1.0001 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 0.5830 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3270 -0.3666 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4198 -0.3502 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 0.6011 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1351 1.1073 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8954 2.0189 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9892 2.0773 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1900 1.1196 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 5.3362 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1119 3.9435 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7446 2.7564 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0577 2.0934 -2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1295 0.8002 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 -0.2737 -3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 0.7664 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8737 4.7716 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6902 3.2005 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6503 -2.7520 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 4.4034 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 5.9079 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 0.3372 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 4.0198 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 0.4720 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 -2.4388 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8011 -5.8195 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2869 5.6355 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7230 -5.0899 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 2.4804 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7867 -6.5947 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4472 -0.9212 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9355 0.0451 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5544 0.4265 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 -0.2450 3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 0.4119 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -1.2886 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -4.7286 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0163 -3.4856 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7952 -4.9215 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 -5.7680 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 -4.5220 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 -4.1444 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 33 1 0 0 0 0
2 46 1 0 0 0 0
3 41 1 0 0 0 0
3 47 1 0 0 0 0
4 42 1 0 0 0 0
4 48 1 0 0 0 0
5 38 2 0 0 0 0
6 44 2 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 18 2 0 0 0 0
10 26 2 0 0 0 0
11 21 1 0 0 0 0
11 44 1 0 0 0 0
11 70 1 0 0 0 0
12 31 1 0 0 0 0
12 37 1 0 0 0 0
12 75 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
19 20 1 0 0 0 0
20 25 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 60 1 0 0 0 0
22 23 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 27 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 28 1 0 0 0 0
24 32 2 0 0 0 0
25 31 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 36 1 0 0 0 0
27 29 1 0 0 0 0
27 35 2 0 0 0 0
28 29 1 0 0 0 0
28 34 2 0 0 0 0
29 33 2 0 0 0 0
30 39 2 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 38 1 0 0 0 0
32 71 1 0 0 0 0
33 41 1 0 0 0 0
34 40 1 0 0 0 0
34 72 1 0 0 0 0
35 42 1 0 0 0 0
35 73 1 0 0 0 0
36 43 2 0 0 0 0
36 74 1 0 0 0 0
37 38 1 0 0 0 0
37 40 2 0 0 0 0
39 43 1 0 0 0 0
39 76 1 0 0 0 0
40 77 1 0 0 0 0
41 42 2 0 0 0 0
43 78 1 0 0 0 0
44 45 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
47 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
48 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[[4-oxo-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C36H42N6O6/c1-22(43)38-27-12-10-24-20-30(46-2)34(47-3)35(48-4)33(24)25-11-13-28(29(44)21-26(25)27)37-16-7-9-32(45)41-18-14-23(15-19-41)36-40-39-31-8-5-6-17-42(31)36/h5-6,8,11,13,17,20-21,23,27H,7,9-10,12,14-16,18-19H2,1-4H3,(H,37,44)(H,38,43)/t27-/m0/s1
4.3 InChlKey
SWFUYHWVEFUFIW-MHZLTWQESA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)N4CCC(CC4)C5=NN=C6N5C=CC=C6)OC)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
