3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
4.5365 1.8712 -1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 3.1804 1.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5925 -1.4375 1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0451 1.4524 -0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4306 -0.3404 1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 0.9430 -3.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7277 -4.5730 -1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0677 1.1185 0.4286 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -2.3025 -1.1459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 2.5887 -1.3817 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 0.5460 2.3607 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 0.4455 1.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9128 -2.0054 -0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2352 -0.4891 1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0443 -2.3995 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3045 0.2935 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -1.3718 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4966 -1.3711 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 -0.5729 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0665 -0.9854 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -0.6046 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 0.5277 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 0.3168 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 2.4634 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5178 3.0419 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7258 -0.2644 1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 -0.4065 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 4.1408 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 1.0021 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2188 -2.5624 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3448 -1.8148 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 -0.8132 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 1.7565 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0769 3.6791 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 1.9438 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9814 0.7850 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 -0.1191 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 0.8589 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 2.2658 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4911 -3.3773 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0522 -3.0047 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 -3.5652 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 0.0951 2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 -3.5901 -2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6465 1.3305 -2.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3844 2.7042 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1935 -1.3802 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0938 1.1949 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -2.6935 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1398 0.1101 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0761 -1.1043 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -3.3225 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 -2.6574 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3198 0.0528 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8617 0.8934 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 -1.8884 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 -0.6601 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 3.4575 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2405 2.2856 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 -1.5539 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0650 -1.2830 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3806 4.5306 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 4.9807 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5720 -2.8619 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0117 -1.5333 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 -1.5232 2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 2.4910 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 4.5310 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 3.3927 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 3.0726 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0469 -4.3007 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 2.3263 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2631 -3.6378 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 1.5002 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 -0.5437 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3538 -0.4742 3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 0.9680 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5109 -3.1442 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9832 -4.6234 -2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 -3.0293 -3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 2.1487 -3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 0.5950 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6287 0.8711 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2455 3.1136 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6573 2.5721 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5519 3.4097 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1661 -1.4277 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3533 -1.1700 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6910 -2.3452 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 45 1 0 0 0 0
2 24 2 0 0 0 0
3 26 2 0 0 0 0
4 36 1 0 0 0 0
4 46 1 0 0 0 0
5 37 1 0 0 0 0
5 47 1 0 0 0 0
6 38 2 0 0 0 0
7 42 2 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 42 1 0 0 0 0
9 60 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 72 1 0 0 0 0
11 26 1 0 0 0 0
11 43 1 0 0 0 0
11 74 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 49 1 0 0 0 0
14 18 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 20 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 21 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 20 1 0 0 0 0
18 30 2 0 0 0 0
19 22 1 0 0 0 0
19 27 2 0 0 0 0
20 31 2 0 0 0 0
21 23 1 0 0 0 0
21 32 2 0 0 0 0
22 23 1 0 0 0 0
22 33 2 0 0 0 0
23 29 2 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
27 38 1 0 0 0 0
27 61 1 0 0 0 0
28 34 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 36 1 0 0 0 0
30 40 1 0 0 0 0
30 64 1 0 0 0 0
31 41 1 0 0 0 0
31 65 1 0 0 0 0
32 37 1 0 0 0 0
32 66 1 0 0 0 0
33 39 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 38 1 0 0 0 0
35 39 2 0 0 0 0
36 37 2 0 0 0 0
39 70 1 0 0 0 0
40 41 2 0 0 0 0
40 71 1 0 0 0 0
41 73 1 0 0 0 0
42 44 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
4.2 InChl
InChI=1S/C36H42N4O7/c1-21(41)39-27-14-12-23-18-31(45-3)34(46-4)35(47-5)33(23)25-13-15-28(30(42)19-26(25)27)38-16-8-11-32(43)40-20-24-10-7-6-9-22(24)17-29(40)36(44)37-2/h6-7,9-10,13,15,18-19,27,29H,8,11-12,14,16-17,20H2,1-5H3,(H,37,44)(H,38,42)(H,39,41)/t27-,29-/m0/s1
4.3 InChlKey
DBLGEASNTCZKAK-YTMVLYRLSA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)N4CC5=CC=CC=C5C[C@H]4C(=O)NC)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
