3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-4.6801 -1.6381 1.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1974 -2.4207 1.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 -2.6407 -0.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0105 -2.4510 0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5608 1.1740 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 -2.0733 0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6274 -1.4227 -2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0516 1.3641 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5316 0.5771 1.5487 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 3.3631 -0.6036 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 -1.2873 -3.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7155 -0.4353 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3339 -0.0301 0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0454 0.5634 1.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8737 -0.9502 0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9609 1.3699 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 0.9746 0.8231 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4366 1.0355 0.6961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3183 -0.5149 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 -1.3831 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5428 1.7460 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 -1.4156 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7587 0.5540 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 1.1519 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1575 -1.0805 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1359 -0.7124 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 -0.2324 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 1.9774 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2803 0.9445 2.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8014 1.1377 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3262 -0.7484 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4719 -1.1750 -2.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 1.4442 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 0.0832 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 3.8529 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 4.3029 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9211 0.2082 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1016 -0.7257 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4894 -0.9003 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7507 -0.1201 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5738 -1.3482 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3246 -2.1185 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 0.7956 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 2.4395 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 1.2525 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 1.2831 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4218 2.1350 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 2.7851 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 1.7573 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6512 -2.5897 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1656 0.7399 3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 2.0082 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4905 0.3447 3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5863 0.9643 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1782 0.6342 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7551 2.2195 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 -2.8956 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 2.1052 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8653 -2.8870 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 -1.0606 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4756 -1.5987 -4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4930 -2.1761 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7829 -1.4375 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2625 3.4173 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 3.5986 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 4.9413 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 3.8781 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 4.5789 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 5.2174 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9072 -1.5862 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0626 -1.0359 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4319 0.7967 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6478 -0.7411 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7060 0.2220 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8856 0.7628 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5376 -1.8370 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5085 -0.4981 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8077 -2.0794 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2682 -2.6756 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0664 -1.8258 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5782 -2.8366 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 57 1 0 0 0 0
4 25 1 0 0 0 0
4 59 1 0 0 0 0
5 23 2 0 0 0 0
6 31 1 0 0 0 0
6 62 1 0 0 0 0
7 32 2 0 0 0 0
8 37 2 0 0 0 0
9 18 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 28 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 32 1 0 0 0 0
11 60 1 0 0 0 0
11 61 1 0 0 0 0
12 34 1 0 0 0 0
12 37 1 0 0 0 0
12 63 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 72 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 27 1 0 0 0 0
26 32 1 0 0 0 0
27 31 2 0 0 0 0
28 33 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 34 1 0 0 0 0
33 34 2 0 0 0 0
33 58 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 38 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 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
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
4.2 InChl
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
4.3 InChlKey
SOVUOXKZCCAWOJ-HJYUBDRYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(=O)NC1=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)NCC(=O)NC1=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
