3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-2.9092 0.1805 2.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9399 2.0123 2.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6661 3.4229 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -4.0908 0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 -2.7683 -3.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -1.5267 -1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 2.7530 1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -1.6591 -1.4198 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 -2.4917 0.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6111 0.2612 0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1721 3.3479 -1.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 -1.4594 -1.9644 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4965 -0.2480 -2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 1.1372 -2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -1.4988 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 1.3870 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 -0.3223 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 0.6725 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 -2.6463 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 0.8863 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 2.3104 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 0.0168 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 -1.6948 1.2377 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7145 -2.5450 1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -1.9622 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1452 -2.9632 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 1.8096 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 2.5212 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -0.6527 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 -2.2983 -2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2748 -3.2297 3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -3.5891 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0838 -0.9959 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 -2.3923 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5996 -1.0479 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 3.0277 3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9760 2.9341 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 1.1961 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6470 2.4218 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 0.9017 -2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 1.8289 -2.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 3.0264 -2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1427 4.0270 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 -2.3291 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4373 -0.1958 -3.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7140 -0.4340 -3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 1.9014 -3.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 1.2720 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0867 -1.3156 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0799 -3.5012 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 2.8646 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 0.9440 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 -0.9417 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5479 -1.8741 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 0.0563 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 -3.4918 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 -2.4936 3.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1211 -3.7386 3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 -3.9759 3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7026 -3.1247 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 -4.2972 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -4.1740 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4376 -1.4040 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9651 -2.7730 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0050 -3.0728 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 0.5632 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 -1.4706 3.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 -1.7631 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 -0.8818 2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0639 3.0650 4.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4078 2.7971 3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4668 4.0044 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6786 3.7673 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2612 2.1593 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0266 2.5381 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8436 -0.0202 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7797 1.6221 -3.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6264 3.7830 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0491 4.1398 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5710 4.8330 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2053 4.0995 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 35 1 0 0 0 0
2 27 1 0 0 0 0
2 36 1 0 0 0 0
3 28 1 0 0 0 0
3 37 1 0 0 0 0
4 26 2 0 0 0 0
5 30 2 0 0 0 0
6 33 2 0 0 0 0
7 39 1 0 0 0 0
7 43 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 49 1 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
9 56 1 0 0 0 0
10 33 1 0 0 0 0
10 38 1 0 0 0 0
10 66 1 0 0 0 0
11 39 1 0 0 0 0
11 42 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 20 2 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
21 51 1 0 0 0 0
22 29 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
23 53 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 29 2 0 0 0 0
27 28 2 0 0 0 0
29 55 1 0 0 0 0
30 34 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
40 76 1 0 0 0 0
41 42 1 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methoxypyridin-3-yl)-3-methylbutanamide
4.2 InChl
InChI=1S/C32H38N4O7/c1-17(2)28(31(39)36-24-9-8-14-33-32(24)43-7)35-23-13-11-20-21(16-25(23)38)22(34-18(3)37)12-10-19-15-26(40-4)29(41-5)30(42-6)27(19)20/h8-9,11,13-17,22,28H,10,12H2,1-7H3,(H,34,37)(H,35,38)(H,36,39)/t22-,28-/m0/s1
4.3 InChlKey
PKVDAPNCJGVWKB-DWACAAAGSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)NC1=C(N=CC=C1)OC)NC2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C
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
