3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99103 0 1 0 0 0 0 0999 V2000
3.5978 -1.5355 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6443 -4.2171 -1.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4993 -1.1192 2.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 0.6183 3.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 3.1253 2.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 -0.1482 -4.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0418 3.2383 -0.8276 N 0 0 1 0 0 0 0 0 0 0 0 0
4.2489 -0.9108 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 -3.2347 -0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 -0.3661 -2.1682 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 2.8388 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3737 1.5354 0.8972 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6459 2.6982 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 1.7118 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 3.4235 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7918 2.1723 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7840 4.4796 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4300 3.9733 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2617 4.3669 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 0.2768 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 -1.7306 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -2.9136 0.3834 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8651 -4.1191 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -5.4014 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 -2.5124 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2310 -6.5788 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -5.1324 2.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7612 -0.0912 -2.4411 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8992 -0.8946 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 1.4244 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8008 -0.4195 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 2.1985 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -3.0154 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4221 -1.4487 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 0.5122 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 1.7883 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3554 -2.0401 -1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 -0.6813 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 0.1248 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9530 2.6569 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5748 1.0005 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 2.2640 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 -0.3692 -3.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4861 -0.7087 -2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3175 -2.1484 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8665 0.9100 4.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7786 4.3988 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7304 3.6356 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 1.3832 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1294 1.8843 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7193 2.4552 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4467 2.4718 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 0.8018 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 3.6678 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 4.2657 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1034 1.3729 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7418 2.3868 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3422 5.3264 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7174 4.7106 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4906 3.8216 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0712 4.7821 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7632 5.3235 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7466 3.6210 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9883 0.1087 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0102 0.3575 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2523 -1.1652 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6599 -2.6498 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7673 -3.8436 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 -4.3487 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -3.9709 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 -5.6966 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1294 -6.3625 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 -6.7973 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 -7.4822 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 -4.7258 3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 -4.4327 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -6.0583 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 -0.4764 -3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 1.9105 -3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 1.5704 -3.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 3.2720 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 2.0733 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 -1.1207 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 -2.3635 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 -0.2327 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 -0.5656 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0468 3.6239 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7207 -0.0608 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2451 -0.5618 -3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 -1.7533 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -3.0660 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0628 -2.3327 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3776 -1.8896 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5947 0.5421 5.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 1.9899 4.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9112 0.4054 4.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5642 4.9540 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8564 4.9804 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 4.3060 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 33 2 0 0 0 0
3 39 1 0 0 0 0
3 45 1 0 0 0 0
4 41 1 0 0 0 0
4 46 1 0 0 0 0
5 42 1 0 0 0 0
5 47 1 0 0 0 0
6 43 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 66 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
9 70 1 0 0 0 0
10 28 1 0 0 0 0
10 43 1 0 0 0 0
10 86 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 49 1 0 0 0 0
13 18 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 16 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 16 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 19 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
18 19 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 67 1 0 0 0 0
23 24 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 71 1 0 0 0 0
25 33 1 0 0 0 0
25 34 2 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 78 1 0 0 0 0
29 31 1 0 0 0 0
29 37 2 0 0 0 0
30 32 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
31 35 1 0 0 0 0
31 38 2 0 0 0 0
32 36 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
34 83 1 0 0 0 0
35 36 1 0 0 0 0
35 39 2 0 0 0 0
36 40 2 0 0 0 0
37 84 1 0 0 0 0
38 85 1 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 87 1 0 0 0 0
41 42 2 0 0 0 0
43 44 1 0 0 0 0
44 88 1 0 0 0 0
44 89 1 0 0 0 0
44 90 1 0 0 0 0
45 91 1 0 0 0 0
45 92 1 0 0 0 0
45 93 1 0 0 0 0
46 94 1 0 0 0 0
46 95 1 0 0 0 0
46 96 1 0 0 0 0
47 97 1 0 0 0 0
47 98 1 0 0 0 0
47 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanamide
4.2 InChl
InChI=1S/C37H52N4O6/c1-22(2)18-30(37(44)38-21-25-10-9-17-41-16-8-7-11-31(25)41)40-29-15-13-26-27(20-32(29)43)28(39-23(3)42)14-12-24-19-33(45-4)35(46-5)36(47-6)34(24)26/h13,15,19-20,22,25,28,30-31H,7-12,14,16-18,21H2,1-6H3,(H,38,44)(H,39,42)(H,40,43)/t25-,28-,30-,31+/m0/s1
4.3 InChlKey
MINXMYCTIBZHJO-UPDCLGQQSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)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
