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
-4.9707 0.1853 -1.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 -3.3215 2.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -1.5962 -2.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 1.2893 -2.2989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 -1.4665 -2.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4515 2.7236 2.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9296 -1.4488 -2.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 4.3604 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2613 1.9736 0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2233 1.1714 2.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 1.4641 1.5867 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 2.7932 -0.9348 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 2.9898 -1.8618 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1577 -0.9293 1.3701 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6599 -0.3974 0.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1284 -2.4061 0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3844 -1.1481 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 -0.0604 -0.6069 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8686 0.8646 1.7618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9828 -3.3446 1.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9335 -1.9348 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 -1.2471 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 1.1736 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 -2.9877 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8589 1.9357 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7709 -1.9402 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4095 2.0709 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 -2.3481 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 -4.7998 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5602 -3.3611 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3400 2.6265 2.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2348 0.4795 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 -2.0643 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 3.2004 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 -3.0812 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -2.4295 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6737 3.7373 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 2.5559 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 1.7806 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 1.3091 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0172 0.5435 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8997 -0.0024 0.5142 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4683 1.0864 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4716 -1.1131 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0577 -2.9939 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -1.4282 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -0.4907 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 0.5979 2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 -4.9309 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 -5.4904 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 -5.1269 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 0.4838 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 -3.6322 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5136 -3.8816 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3768 2.9851 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 3.4837 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0904 2.4068 3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2182 0.9658 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0962 -0.0221 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3274 -0.2733 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 2.1063 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -1.2570 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 -3.3737 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 -2.2177 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 1.8026 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 -1.3568 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2392 4.3222 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 4.4315 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 2.1916 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 3.4265 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 1.9158 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4553 2.4159 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5377 0.9119 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0858 2.1799 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1788 0.6731 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6151 1.2077 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7001 -0.2908 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7479 -0.5458 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7951 -1.3676 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7753 -1.6849 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6037 2.6683 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 52 1 0 0 0 0
2 20 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 0 0 0 0
4 23 1 0 0 0 0
4 61 1 0 0 0 0
5 26 1 0 0 0 0
5 62 1 0 0 0 0
6 25 2 0 0 0 0
7 33 1 0 0 0 0
7 66 1 0 0 0 0
8 34 2 0 0 0 0
9 43 1 0 0 0 0
9 81 1 0 0 0 0
10 43 2 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 34 1 0 0 0 0
12 37 1 0 0 0 0
12 65 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 69 1 0 0 0 0
14 42 1 0 0 0 0
14 79 1 0 0 0 0
14 80 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 34 1 0 0 0 0
28 33 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 35 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 36 2 0 0 0 0
35 36 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 39 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 72 1 0 0 0 0
39 73 1 0 0 0 0
40 41 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 42 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 43 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-6-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid
4.2 InChl
InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1
4.3 InChlKey
PZTCVADFMACKLU-UEPZRUIBSA-N
4.4 Canonical SMILES
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCCC(C(=O)O)N)N(C)C)O
4.5 lsomeric SMILES
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O
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
