3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 90 0 1 0 0 0 0 0999 V2000
-2.0500 0.5577 -2.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 -0.6893 -3.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7413 -2.1270 -1.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 3.7226 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5266 0.0956 1.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 3.2060 3.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 2.1207 1.4807 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5325 1.6252 -0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 -1.6140 0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 -4.6487 0.9860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 1.5374 2.1192 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2540 0.2479 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 -1.0843 2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7659 1.4556 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 0.4000 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8004 -0.9996 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1166 -0.2738 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 0.6087 -0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8535 1.2464 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1785 2.4136 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8230 2.2345 -1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -0.1709 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2409 -0.1171 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 -1.6191 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1828 1.4012 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 2.5893 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 0.2190 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 -0.7939 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5544 -1.5177 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6506 -0.3022 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1866 2.8763 -2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3454 1.5114 -3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 2.9051 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1014 -2.6559 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 -3.3573 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 3.4021 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 -4.0073 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 1.9344 -2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0540 -1.6924 -4.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9269 -1.3649 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 -3.6499 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 -5.6256 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 2.2558 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 0.3656 3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 0.1470 3.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7725 -1.8361 2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 -1.4617 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1863 0.0114 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5845 0.4527 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2364 1.7785 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 1.9487 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 3.2169 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1188 3.0461 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -0.9418 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 -2.1791 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 2.5307 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -0.6318 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9384 2.1209 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5336 3.4151 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1320 3.5924 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9491 0.6206 -3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 1.2087 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 2.1708 -4.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 -1.8629 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5449 -2.2288 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -3.3753 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 -2.6165 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9948 -4.1217 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 3.8963 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6595 4.1165 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 2.5643 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7778 -4.7590 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 -3.2809 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 2.3672 -3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 2.4747 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 2.0485 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3778 -2.6803 -3.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9723 -1.6892 -4.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5545 -1.4693 -4.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7865 -1.9825 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9282 -0.4662 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0163 -1.0886 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5830 -3.0735 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 -4.1389 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 -2.9533 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 -5.1629 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 -6.4121 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 -6.1247 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 38 1 0 0 0 0
2 28 1 0 0 0 0
2 39 1 0 0 0 0
3 29 1 0 0 0 0
3 40 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 11 1 0 0 0 0
7 33 1 0 0 0 0
7 51 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
8 56 1 0 0 0 0
9 30 1 0 0 0 0
9 34 1 0 0 0 0
9 64 1 0 0 0 0
10 37 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 16 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 23 2 0 0 0 0
16 17 1 0 0 0 0
16 24 2 0 0 0 0
17 22 2 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 29 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 37 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 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-[3-(dimethylamino)propyl]-4-methylpentanamide
4.2 InChl
InChI=1S/C32H46N4O6/c1-19(2)16-26(32(39)33-14-9-15-36(4)5)35-25-13-11-22-23(18-27(25)38)24(34-20(3)37)12-10-21-17-28(40-6)30(41-7)31(42-8)29(21)22/h11,13,17-19,24,26H,9-10,12,14-16H2,1-8H3,(H,33,39)(H,34,37)(H,35,38)/t24-,26-/m0/s1
4.3 InChlKey
JAHDSYJZWYQVIP-AHWVRZQESA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)NCCCN(C)C)NC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)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
