3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.6454 2.7827 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4868 -0.2277 -2.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9461 3.0956 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -0.6080 -3.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2412 -2.6068 -1.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 -2.0175 -1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 -0.2594 2.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5852 -2.7303 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 -3.2571 1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3270 2.0954 0.9065 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0424 -3.3105 1.4761 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 1.0957 -0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8490 1.5287 -0.8081 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4125 1.4895 0.0925 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5089 -0.2005 -1.5854 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9622 0.9269 0.1104 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1931 2.0264 -0.1812 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9945 0.1576 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1394 -0.2377 -2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 -1.4821 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 0.9100 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -0.2699 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 -0.7404 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2301 -1.5239 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 2.5921 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 -0.4172 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8347 1.1967 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5596 1.8430 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 3.2719 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 -1.4192 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 -2.7748 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5895 0.1885 2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 -1.1176 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 1.9005 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 2.2390 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 0.7970 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 0.6890 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 3.4297 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 2.9938 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3862 1.8384 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 3.4376 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -1.0763 -3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5403 3.8266 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9496 2.2137 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3654 1.5117 2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2515 1.1558 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1216 2.7754 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 3.1330 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 3.5716 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 4.1452 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 -2.3888 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 -2.1224 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2597 0.4257 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0866 -1.8913 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 -2.8757 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 -4.1734 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1911 -3.2561 0.8287 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 15 1 0 0 0 0
2 42 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 19 2 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 23 1 0 0 0 0
6 52 1 0 0 0 0
7 22 2 0 0 0 0
8 30 1 0 0 0 0
8 57 1 0 0 0 0
9 31 2 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 31 1 0 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
20 24 2 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
24 31 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 30 1 0 0 0 0
27 32 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 33 2 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
4.2 InChl
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17+,21-,22+/m1/s1
4.3 InChlKey
OWFJMIVZYSDULZ-DVJPNYBFSA-N
4.4 Canonical SMILES
CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
4.5 lsomeric SMILES
C[C@@]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)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
