3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.5124 -2.7889 0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 0.4046 -2.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 1.2686 -2.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 2.6008 -0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 2.0140 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 -0.6081 1.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1497 1.5943 -1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 2.3826 1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 -1.4363 -1.1982 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 2.5961 2.4674 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4589 -1.1453 -0.6478 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0322 -1.1801 0.0212 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4234 -1.4229 0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3342 0.2968 -1.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8968 -1.4090 -0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0358 -1.3397 1.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2235 0.1242 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 0.6154 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 1.3332 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 -0.8842 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 -0.3473 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 0.7919 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7755 1.0414 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 0.1852 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 -0.5854 2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5526 -1.5013 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 -2.3937 -2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2191 -1.7709 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 0.5959 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 2.0654 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8364 -1.0720 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0076 -0.0250 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2141 -1.8504 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2901 -1.9691 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -0.8087 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -2.3680 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 -2.4100 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 0.4738 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4296 -0.6355 3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 -1.0223 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 -3.3493 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 1.3381 -2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 -2.3178 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6950 -2.0529 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3056 -3.3845 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3571 -2.5171 -2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1951 -2.6542 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6695 -0.9290 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 -1.9829 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 2.6518 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 2.3435 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7007 -1.5541 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0165 0.2941 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 2.2994 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 3.3122 3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1099 1.7222 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 41 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 21 2 0 0 0 0
7 29 1 0 0 0 0
7 56 1 0 0 0 0
8 30 2 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 30 1 0 0 0 0
10 54 1 0 0 0 0
10 55 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 30 1 0 0 0 0
24 29 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 31 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
4.2 InChl
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10-,14-,15+,17+,22+/m1/s1
4.3 InChlKey
SGKRLCUYIXIAHR-IPJAVASBSA-N
4.4 Canonical SMILES
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
4.5 lsomeric SMILES
C[C@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)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
