3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.3543 2.6174 1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5845 0.5267 -2.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 2.8462 1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1573 0.2107 -3.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4114 -2.1043 -1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 -1.6278 -1.9962 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -0.5784 2.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 -2.7786 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 -3.3277 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0597 1.2608 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0797 -3.4647 0.9308 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 1.3497 -0.1919 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9635 1.6986 -0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2187 1.4898 0.5921 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5431 0.2751 -1.3122 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7323 1.0888 0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3758 2.0016 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9887 0.4898 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 0.3331 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7439 -1.1412 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 0.7331 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 -0.3274 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9026 -0.4931 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2105 -1.4339 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 2.7721 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 -0.4511 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1123 0.7485 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1838 2.5881 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0969 1.0579 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 -1.5870 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 -2.8270 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 -0.3899 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 -1.5558 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7115 2.3290 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 2.5803 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 0.6140 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 1.7638 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 3.7197 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 3.0376 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 2.1979 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 3.4068 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 -0.2013 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 3.6559 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 1.6542 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6086 2.6929 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 3.3881 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2213 2.7723 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 1.6607 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2049 0.0053 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0800 1.3323 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 -1.6911 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1627 -1.5535 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6086 -0.3624 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2553 -2.4340 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 -3.0109 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0057 -4.4292 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 -3.4316 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 41 1 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 19 2 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 23 1 0 0 0 0
6 52 1 0 0 0 0
7 22 2 0 0 0 0
8 30 1 0 0 0 0
8 57 1 0 0 0 0
9 31 2 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 31 1 0 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
20 24 2 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
24 31 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 30 1 0 0 0 0
27 32 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 33 2 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
33 54 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)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
4.2 InChl
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
4.3 InChlKey
OWFJMIVZYSDULZ-PXOLEDIWSA-N
4.4 Canonical SMILES
CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
4.5 lsomeric SMILES
C[C@@]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)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
