3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
2.6714 2.0938 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6714 2.0938 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3174 -3.5782 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3175 -3.5780 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 -0.5124 0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 -0.5124 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7304 -2.7579 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7304 -2.7579 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 0.7810 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 0.7809 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 -0.4325 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -0.4326 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 2.0540 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 2.0540 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 3.3270 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 3.3270 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 -1.6396 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 -1.6396 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 -1.7496 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 -1.7497 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 -1.4958 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -1.4959 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 4.5406 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 4.5405 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 5.7476 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 5.7475 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1684 -2.5288 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1685 -2.5287 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9223 -3.8490 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9223 -3.8489 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 -2.6108 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 -2.6108 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 0.3533 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3326 0.3534 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2351 -2.3478 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2566 -2.3279 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2351 -2.3477 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2567 -2.3280 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2804 -0.8816 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 -0.9270 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2619 -0.9270 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2804 -0.8818 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 4.5702 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4827 4.5701 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 6.6887 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 6.6886 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.3288 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4642 -3.3286 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4634 -1.9424 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4762 -1.9497 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4602 -1.9410 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4765 -1.9495 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 -4.4366 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6673 -4.4425 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7094 -4.4349 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6686 -4.4558 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7745 -4.4365 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5049 -3.0914 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 29 1 0 0 0 0
3 57 1 0 0 0 0
4 30 1 0 0 0 0
4 58 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 33 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 34 1 0 0 0 0
7 21 1 0 0 0 0
7 27 1 0 0 0 0
7 47 1 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
16 24 2 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
4.2 InChl
InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2
4.3 InChlKey
FFGSXKJJVBXWCY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCNCCO)NCCNCCO
4.5 lsomeric SMILES
-
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
