3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.3344 2.5318 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 0.7878 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0608 0.6242 3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 -1.8853 1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0146 -1.1794 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 -0.8354 -2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8159 -2.4633 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -3.4606 -0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0334 1.1415 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 -3.5006 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 1.3889 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9637 1.8304 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2156 1.4863 -0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4693 0.4333 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7220 0.9902 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3160 2.0946 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0558 0.7354 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 0.6173 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6348 -1.0339 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 0.8396 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6057 -0.4650 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 -0.1922 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 -1.4631 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 -0.2397 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 3.1255 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 0.7846 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 2.5107 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0953 0.7857 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8728 -1.3594 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 -2.8984 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 -0.3305 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7945 -1.4012 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 2.4083 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 2.7652 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 0.5573 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 1.5943 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1188 2.5245 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 2.7679 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 4.0681 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 3.3491 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5040 3.3632 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 0.1231 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1829 1.6188 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 2.7477 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 3.2542 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2473 2.6580 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0102 1.3195 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1396 -0.2913 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0774 1.0284 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 -1.3803 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 -1.0102 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 -0.3632 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4340 -2.2679 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 -2.9969 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 -4.4885 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 -3.1234 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 41 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 21 2 0 0 0 0
7 29 1 0 0 0 0
7 56 1 0 0 0 0
8 30 2 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 30 1 0 0 0 0
10 54 1 0 0 0 0
10 55 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 30 1 0 0 0 0
24 29 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 31 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
4.2 InChl
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
4.3 InChlKey
SGKRLCUYIXIAHR-AKNGSSGZSA-N
4.4 Canonical SMILES
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=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
