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
-4.4756 -1.9659 -2.3378 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8197 -0.5329 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2071 -2.7355 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4796 0.0266 3.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 2.1249 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 1.7864 2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 0.1957 -2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 2.9646 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 2.9973 -1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 -1.5375 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 3.3123 -1.2056 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6433 -1.4325 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8750 -1.6167 0.5880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2522 -1.5272 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 -0.2816 1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7441 -1.3240 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3048 -1.8879 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8001 -0.3592 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 -0.1976 2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 1.0771 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0558 -0.6097 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 0.0524 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6813 0.6496 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 1.2487 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 0.6015 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 -2.6398 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 -0.6428 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 -2.8251 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 -1.4703 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 1.7493 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 2.5960 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8088 0.5040 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5211 1.6996 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 -2.3828 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 -2.4658 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2501 -2.4239 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -0.6716 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -2.0538 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 -3.5928 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 -2.8939 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2815 -2.0552 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 0.2343 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -3.5745 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6353 -2.8287 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 -3.6510 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 -3.0563 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8325 -2.1227 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 -0.4485 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 -1.7773 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 1.7820 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7854 1.6681 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5876 0.4983 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0919 2.5874 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 2.9395 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3559 4.2556 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9295 3.6198 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 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 50 1 0 0 0 0
6 23 1 0 0 0 0
6 51 1 0 0 0 0
7 22 2 0 0 0 0
8 30 1 0 0 0 0
8 56 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 54 1 0 0 0 0
11 55 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
14 37 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 38 1 0 0 0 0
17 21 1 0 0 0 0
17 26 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 25 1 0 0 0 0
21 27 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 31 1 0 0 0 0
25 30 2 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 32 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 33 1 0 0 0 0
32 33 2 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aS,5aS,6S,12aR)-7-chloro-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/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
4.3 InChlKey
DHPRQBPJLMKORJ-XRNKAMNCSA-N
4.4 Canonical SMILES
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)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=C(C=CC(=C41)Cl)O)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
