3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 1 0 0 0 0 0999 V2000
-4.3419 4.8425 -0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8553 1.0995 -1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5059 0.6500 -1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2717 -0.7011 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 0.2475 -2.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 -3.7232 -1.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5138 1.1287 0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3079 2.9550 0.4049 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2627 -2.8200 -0.3111 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 2.3644 -0.6222 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2415 -4.0831 -0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5679 2.3264 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1333 0.6334 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6747 3.4312 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2079 1.7063 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2823 -2.2535 0.5925 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3955 0.0863 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 -2.3395 2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 -1.1966 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -0.8811 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 -0.6858 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 0.2437 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2373 0.0123 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2298 3.7394 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6993 -0.9629 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8537 3.1736 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 4.1322 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 -0.8071 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2114 0.4549 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9938 -0.9161 1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 1.5384 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 3.6414 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 1.6672 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5903 -2.0561 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5633 0.2192 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 0.3778 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9535 -0.4630 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 2.1069 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -3.5061 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9727 -1.9370 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0325 -3.1875 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1279 -3.9656 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6287 0.2882 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7472 -2.9689 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8939 -4.1636 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0369 1.9570 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5861 -1.4058 2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5943 2.7090 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2542 2.0853 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7592 0.3258 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0676 -0.2362 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6855 4.2941 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0497 3.7717 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4902 1.9395 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1861 1.3231 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 -2.9301 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3527 0.5316 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 -0.3774 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 -2.4146 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2828 -3.2826 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 -1.5355 3.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 -0.3608 2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7881 -1.4318 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1810 -0.4909 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 3.0073 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7815 2.2147 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 4.3029 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8895 5.1090 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 -2.6773 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 -1.7158 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2411 -1.4608 2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 2.3005 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 4.3869 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 3.5726 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 3.0608 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8226 1.9867 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4408 -1.0675 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9587 -3.3117 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 -4.6226 -3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 -3.0987 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8043 -4.5185 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3735 0.9445 -3.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 -0.4006 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5307 -0.2741 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8303 -2.9243 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5091 -5.0651 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7700 2.1563 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5390 2.0209 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2442 2.7093 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6763 -1.5015 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1795 -2.4228 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2851 -0.8434 3.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 29 1 0 0 0 0
2 43 1 0 0 0 0
3 35 1 0 0 0 0
3 46 1 0 0 0 0
4 37 1 0 0 0 0
4 47 1 0 0 0 0
5 36 2 0 0 0 0
6 39 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
9 69 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 76 1 0 0 0 0
11 44 2 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 15 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 56 1 0 0 0 0
17 25 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 19 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 21 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 22 1 0 0 0 0
20 28 2 0 0 0 0
21 23 1 0 0 0 0
21 30 2 0 0 0 0
22 23 1 0 0 0 0
22 31 2 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
25 34 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 32 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 36 1 0 0 0 0
28 70 1 0 0 0 0
29 35 1 0 0 0 0
30 37 1 0 0 0 0
30 71 1 0 0 0 0
31 38 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 36 1 0 0 0 0
33 38 2 0 0 0 0
34 40 2 0 0 0 0
34 41 1 0 0 0 0
35 37 2 0 0 0 0
38 75 1 0 0 0 0
39 42 1 0 0 0 0
40 44 1 0 0 0 0
40 77 1 0 0 0 0
41 45 2 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
44 85 1 0 0 0 0
45 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
47 92 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-(2-pyridin-4-ylethyl)piperazin-1-yl]butyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C36H45N5O6/c1-24(42)39-29-9-7-26-22-32(45-2)35(46-3)36(47-4)34(26)27-8-10-30(31(43)23-28(27)29)38-14-5-6-33(44)41-20-18-40(19-21-41)17-13-25-11-15-37-16-12-25/h8,10-12,15-16,22-23,29H,5-7,9,13-14,17-21H2,1-4H3,(H,38,43)(H,39,42)/t29-/m0/s1
4.3 InChlKey
WNEJFIBMSCCHBS-LJAQVGFWSA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)N4CCN(CC4)CCC5=CC=NC=C5)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
