3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-5.8439 -4.0562 -0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 -0.3357 2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 1.0538 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 1.9597 0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4333 -1.4975 0.1645 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 -1.0532 -1.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 -0.5448 1.4392 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 -2.8458 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8506 -2.8697 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 -2.8222 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 -1.1806 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5672 0.1148 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 0.3517 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3244 -1.1326 1.3776 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5890 -0.7067 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6646 -0.3145 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8791 -1.6316 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 -2.2325 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 1.2226 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 -1.9961 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 1.7134 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8769 2.5841 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 2.8209 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6053 -0.1998 -2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 -2.2412 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6940 3.6426 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 4.1163 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 1.0156 -2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9339 -3.0348 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 4.9319 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 5.1682 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0522 -2.3888 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8127 -2.4381 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 -2.7917 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 -3.5037 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 -3.1982 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 -0.7485 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 -1.9881 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7137 0.0089 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0788 0.6069 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7052 -2.3207 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 -2.1942 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2946 0.3982 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -3.2555 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 -2.8454 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6567 0.0934 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 -0.7242 -3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 -1.9809 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -2.9138 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 3.4871 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 4.3292 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4092 -0.8823 3.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1309 1.7782 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 1.4934 -3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 0.7782 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -3.1945 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 -4.0266 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3294 -2.5832 -3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 5.7526 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 6.1729 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 52 1 0 0 0 0
3 19 2 0 0 0 0
4 21 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(2S)-3-(diethylamino)-2-hydroxypropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione
4.2 InChl
InChI=1S/C24H29N3O4/c1-3-27(4-2)13-15(28)11-25-19-9-10-20(26-12-16-14-31-16)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,15-16,25-26,28H,3-4,11-14H2,1-2H3/t15-,16-/m0/s1
4.3 InChlKey
JYOOEVFJWLBLKF-HOTGVXAUSA-N
4.4 Canonical SMILES
CCN(CC)CC(CNC1=C2C(=C(C=C1)NCC3CO3)C(=O)C4=CC=CC=C4C2=O)O
4.5 lsomeric SMILES
CCN(CC)C[C@H](CNC1=C2C(=C(C=C1)NC[C@H]3CO3)C(=O)C4=CC=CC=C4C2=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
