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
2.5294 -0.0606 -2.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 3.0438 0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -0.5450 -3.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 -2.5177 -1.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -1.9235 -1.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 -0.1403 2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6189 -2.7025 0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 -3.1207 1.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 2.2592 0.9821 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -3.2457 1.5024 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6889 1.1872 -0.6972 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8318 1.5757 -0.7667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4149 1.5277 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5520 -0.1072 -1.5458 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9569 1.0704 0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1509 2.0594 -0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9657 0.2181 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 -0.1681 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 -1.3854 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 0.9231 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 -0.1484 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 -0.6826 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 -1.4159 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 -0.3911 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 2.7372 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 1.1886 1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 2.3186 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 3.4685 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 -1.4031 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 -2.6699 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5997 0.1726 2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4961 -1.1225 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 1.9949 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 2.2993 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 2.4507 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 0.7529 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 0.9048 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 3.5930 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 3.1389 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 2.0476 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5149 -0.9115 -3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 3.7939 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 2.1970 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9398 1.4471 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 2.4277 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 3.1807 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3780 3.5467 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 3.6502 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 4.3446 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 -3.3006 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 -1.9649 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2773 0.3940 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1013 -1.9040 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 -2.8350 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 -4.1148 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -3.2347 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 41 1 0 0 0 0
2 16 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
13 36 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 37 1 0 0 0 0
16 20 1 0 0 0 0
16 25 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
(4R,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
4.2 InChl
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15+,21+,22-/m0/s1
4.3 InChlKey
NWXMGUDVXFXRIG-PMXORCKASA-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)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)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
