3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.6348 2.2883 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 -1.9195 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6132 2.6941 -0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7727 0.7917 0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 -3.6313 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4564 -0.0737 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 -1.1736 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -0.2708 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 1.4935 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 0.3937 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 -2.4705 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 1.3000 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 -0.9801 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 -1.5649 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5063 -2.6623 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 2.7904 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 0.5908 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1849 0.5812 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 2.9823 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 1.8848 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9222 1.9066 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 -4.9509 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4266 -1.7793 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -3.6437 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 1.7390 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 3.6642 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4852 -0.2465 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 0.0776 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 -0.0292 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 -3.5219 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 3.9887 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3902 2.0370 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 1.7429 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 2.4584 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 -5.6794 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 -5.1725 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4929 -5.1195 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0983 3.5318 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 21 1 0 0 0 0
3 38 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
10 17 2 0 0 0 0
11 15 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
18 21 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione
4.2 InChl
InChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3
4.3 InChlKey
NLXFWUZKOOWWFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=C2C(=C(C=C1)NCCO)C(=O)C3=CC=CC=C3C2=O
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
