3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-4.0203 -1.2780 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 -1.6088 2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6020 -2.8071 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 -1.7016 1.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7830 0.1590 -2.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3959 -0.9103 1.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2907 -2.7203 -2.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 0.4084 0.9737 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9939 3.8599 -1.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -2.3476 -2.9885 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8512 -0.4088 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 0.7084 0.8424 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1879 -0.7543 1.0974 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5314 1.4519 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 1.4296 0.6406 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9541 0.7940 0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7154 0.0416 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7629 -0.8362 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 2.0820 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 -1.6439 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0099 -0.1008 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 1.7480 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 -0.4030 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 -1.3358 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 0.5185 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 2.6400 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 0.2360 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3428 0.5997 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0814 1.1797 2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 -2.2024 -2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 1.1364 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6461 2.3354 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 0.8316 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 5.0614 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8847 3.9163 -2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2565 -0.6785 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7656 -2.0138 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 -3.2048 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6406 -1.9332 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2430 -2.2488 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 1.2446 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 2.4978 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 1.0240 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 2.0346 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0831 1.8286 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3212 3.1623 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 1.7483 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 -2.2290 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1934 0.5077 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5202 -0.1856 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4193 1.5851 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0079 1.0049 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 2.2588 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2898 0.8708 2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 -3.3441 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 3.0359 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 -2.2189 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 0.7791 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0551 1.6582 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 -1.0169 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 -1.8906 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 -2.9222 -3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 4.8386 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 5.5545 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 5.7704 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 3.4307 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9722 3.4143 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8533 4.9497 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6971 -0.3239 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8715 0.1457 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4196 -0.7131 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9562 -3.2735 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3085 -4.1501 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8775 -3.1223 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1649 -1.0562 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0808 -2.8191 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 -1.8837 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6189 -3.1794 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3747 -2.3147 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8725 -1.4289 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 48 1 0 0 0 0
2 18 2 0 0 0 0
3 20 1 0 0 0 0
3 55 1 0 0 0 0
4 23 1 0 0 0 0
4 57 1 0 0 0 0
5 21 2 0 0 0 0
6 27 1 0 0 0 0
6 60 1 0 0 0 0
7 30 2 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 26 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 30 1 0 0 0 0
10 61 1 0 0 0 0
10 62 1 0 0 0 0
11 33 1 0 0 0 0
11 36 1 0 0 0 0
11 69 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
24 30 1 0 0 0 0
25 27 2 0 0 0 0
26 32 1 0 0 0 0
27 31 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 56 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 37 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
4.2 InChl
InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
4.3 InChlKey
VJYKVCURWJGLPG-IQZGDKDPSA-N
4.4 Canonical SMILES
CC(C)(C)CNCC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C
4.5 lsomeric SMILES
CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C
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
