3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
2.6716 1.7822 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6714 1.7824 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7582 4.3321 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 4.3326 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3289 -3.8626 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3293 -3.8622 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 -0.8015 0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -0.8011 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7402 -3.0500 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7405 -3.0495 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 0.4967 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 0.4968 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 -0.7170 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 -0.7166 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 3.0428 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6980 3.0429 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 1.7696 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 1.7700 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6963 -1.9240 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 -1.9237 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 -2.0465 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 -2.0460 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3968 4.2561 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 4.2564 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 -1.7895 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0093 -1.7891 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 5.4632 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 5.4633 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1777 -2.8178 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1781 -2.8173 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9343 -4.1364 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9347 -4.1360 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 -2.8950 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1821 -2.8947 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 0.0623 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3357 0.0628 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 -2.6233 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 -2.6423 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2631 -2.6225 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 -2.6422 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2856 -1.1751 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 -1.2195 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2673 -1.2194 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2865 -1.1743 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2322 6.4093 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2310 6.4095 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4751 -3.6210 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4750 -3.6208 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4714 -2.2303 -0.8706 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4842 -2.2386 0.8885 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.4713 -2.2301 0.8723 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.4851 -2.2378 -0.8869 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1530 3.4476 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 3.4482 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7151 -4.7250 0.8938 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6807 -4.7299 -0.8882 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.7159 -4.7243 -0.8928 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6806 -4.7297 0.8893 H 1 0 0 0 0 0 0 0 0 0 0 0
9.7877 -4.7200 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7880 -4.7196 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 24 1 0 0 0 0
4 54 1 0 0 0 0
5 31 1 0 0 0 0
5 59 1 0 0 0 0
6 32 1 0 0 0 0
6 60 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 36 1 0 0 0 0
9 25 1 0 0 0 0
9 29 1 0 0 0 0
9 47 1 0 0 0 0
10 26 1 0 0 0 0
10 30 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 2 0 0 0 0
16 18 1 0 0 0 0
16 24 2 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
M ISO 8 49 2 50 2 51 2 52 2 55 2 56 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione
4.2 InChl
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2/i9D2,10D2,11D2,12D2
4.3 InChlKey
KKZJGLLVHKMTCM-PMCMNDOISA-N
4.4 Canonical SMILES
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])O)NCCNC1=C2C(=C(C=C1)NCCNC([2H])([2H])C([2H])([2H])O)C(=O)C3=C(C=CC(=C3C2=O)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
