3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
4.2761 1.8674 -1.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8236 1.4696 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3023 -0.3333 1.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6513 3.0575 1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7579 0.8986 -3.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -4.5941 -1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 -2.3219 -1.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 1.0012 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 2.5178 -1.1547 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -2.0436 -0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9117 -2.4466 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 -1.4190 2.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 -0.6138 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 -0.6350 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 0.4906 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 0.2914 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 0.3136 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 0.9927 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 -0.4522 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5335 0.1588 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5370 -0.4091 2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 -0.8325 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5166 1.7122 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4313 -1.0233 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8998 -1.3071 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7870 0.7865 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0330 -0.1225 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6729 1.8845 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 2.3460 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 2.9357 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 0.8101 -1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7333 4.0465 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 2.2087 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 3.5969 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -3.5778 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7985 -1.8618 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7489 -2.4028 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6325 -2.9583 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1098 -3.2267 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -3.5828 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 1.3371 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1702 2.7210 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4677 -1.2802 2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 -2.7373 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 -3.3632 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 -2.7189 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 -0.7178 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 -1.9385 3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 -1.5646 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 1.0169 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 -0.3954 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5656 -0.1953 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0150 0.7664 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3450 0.3202 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4476 -0.9922 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 -1.3299 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 -1.5591 2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 2.4499 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5145 2.1855 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7634 3.3393 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6976 4.4440 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0421 4.8785 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 3.0085 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 4.4571 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 3.3032 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 2.2573 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4376 -1.6607 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1322 -2.6208 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9128 -3.6002 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7641 -4.0769 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 -3.0185 -3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2812 -3.1303 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7419 -4.6114 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 2.1588 -3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 0.5933 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3268 0.8908 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0080 3.1432 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 3.4180 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4804 2.5848 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5368 -1.3171 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1775 -2.2887 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9547 -0.9621 3.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 41 1 0 0 0 0
2 26 1 0 0 0 0
2 42 1 0 0 0 0
3 27 1 0 0 0 0
3 43 1 0 0 0 0
4 29 2 0 0 0 0
5 31 2 0 0 0 0
6 35 2 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
7 49 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
9 28 1 0 0 0 0
9 34 1 0 0 0 0
9 66 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
16 18 2 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 26 1 0 0 0 0
19 31 1 0 0 0 0
19 56 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 57 1 0 0 0 0
23 33 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 36 2 0 0 0 0
25 37 2 0 0 0 0
26 27 2 0 0 0 0
28 31 1 0 0 0 0
28 33 2 0 0 0 0
29 30 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 40 1 0 0 0 0
36 38 1 0 0 0 0
36 67 1 0 0 0 0
37 39 1 0 0 0 0
37 68 1 0 0 0 0
38 39 2 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(7S)-10-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C34H39N3O6/c1-21(38)36-27-13-11-23-18-30(41-2)33(42-3)34(43-4)32(23)25-12-14-28(29(39)19-26(25)27)35-16-7-10-31(40)37-17-15-22-8-5-6-9-24(22)20-37/h5-6,8-9,12,14,18-19,27H,7,10-11,13,15-17,20H2,1-4H3,(H,35,39)(H,36,38)/t27-/m0/s1
4.3 InChlKey
DSSNFWFODSCTIT-MHZLTWQESA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)N4CCC5=CC=CC=C5C4)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
