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
2.7852 -1.4209 -2.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 -2.5213 -2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 -2.7243 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 -2.9536 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 1.4225 1.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 -2.9209 -0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 -1.2630 2.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 2.6170 -0.8832 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 2.4965 0.8640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 -1.4663 3.1814 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 0.6158 -1.2460 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9103 -0.9189 -1.1296 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7280 1.2292 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 0.6716 -0.8201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2604 1.1579 -0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6693 -0.8335 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -1.5113 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7000 1.2401 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4258 -1.4159 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6031 0.7153 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 0.4699 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1777 -0.6586 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 -1.5725 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0001 -0.9094 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1821 1.1221 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 3.1125 -2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 3.0689 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 -1.5945 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 -1.1545 2.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 0.4221 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -0.9339 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 3.4947 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 2.9171 2.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 0.8340 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6781 2.3189 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 0.9971 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8887 1.0290 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 0.7252 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 2.2911 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 1.2242 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 -2.3807 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 2.6808 -2.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 3.0211 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 4.1968 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 2.7608 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 2.7240 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 4.1651 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 -2.9899 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 -3.2619 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3089 0.9218 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3538 -1.4657 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 -1.3521 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 -1.8203 4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2623 -3.2020 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 3.1943 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 3.6461 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 4.4564 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 2.3440 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 2.7733 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2287 3.9756 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 41 1 0 0 0 0
2 17 2 0 0 0 0
3 19 1 0 0 0 0
3 48 1 0 0 0 0
4 23 1 0 0 0 0
4 49 1 0 0 0 0
5 20 2 0 0 0 0
6 28 1 0 0 0 0
6 54 1 0 0 0 0
7 29 2 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 25 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 29 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
24 28 2 0 0 0 0
25 30 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
30 31 2 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
4.2 InChl
InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17+,23-/m0/s1
4.3 InChlKey
FFTVPQUHLQBXQZ-MJPDVNATSA-N
4.4 Canonical SMILES
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C
4.5 lsomeric SMILES
CN(C)[C@@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C
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
