3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.4141 0.9374 2.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 0.9610 3.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0599 -1.6667 1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -0.9623 -2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3013 -0.7717 2.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3515 -1.7755 1.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 -3.4730 -0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0564 1.2262 -0.3622 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -3.4282 -0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5648 1.4611 -0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4045 0.5960 1.1464 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2819 1.4988 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 1.9527 -0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7542 0.9902 -0.9822 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1187 0.9745 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 0.8727 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 2.1684 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 -0.8939 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6761 -0.4979 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 -1.4115 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 0.1494 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 1.0565 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2252 0.1214 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 2.6346 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1309 0.8184 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 1.0142 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0908 -2.8666 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2438 -0.8466 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2004 0.0448 -1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 -0.8844 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 2.5028 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 2.2009 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 0.5188 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6851 2.9329 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 1.5077 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 3.0715 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 2.3704 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 0.3228 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 2.9129 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 3.3074 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 2.8442 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 1.2411 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2272 -0.2696 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1021 1.1488 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 1.7457 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 -2.6052 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 -0.6796 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 0.0203 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 -1.6303 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 -2.8860 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 -4.4243 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 -2.3462 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 38 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 47 1 0 0 0 0
6 28 1 0 0 0 0
6 52 1 0 0 0 0
7 27 2 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 27 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
20 27 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
4.2 InChl
InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24-25,28,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1
4.3 InChlKey
MTCQOMXDZUULRV-ADOAZJKMSA-N
4.4 Canonical SMILES
CN(C)C1C2CC3CC4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O
4.5 lsomeric SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)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
