3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-1.0786 0.8646 1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 -1.4964 -3.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 1.9095 -0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 -1.3672 2.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 -1.1046 2.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 -3.5058 -1.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 3.2597 2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7578 3.2037 -0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -0.6952 2.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -4.2877 1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9114 -0.2177 2.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 -0.2459 -0.9563 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5907 -0.3721 0.5722 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4383 0.8527 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2472 -1.6067 -1.5921 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8086 -0.5413 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -1.5160 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 0.7017 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9705 0.0534 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3854 1.1529 0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2940 -2.6200 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 -2.5498 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1168 1.9569 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5045 2.3618 1.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4286 3.0379 -0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6029 2.1893 -1.1473 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9100 1.2689 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 -0.0488 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 1.1762 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3676 0.5062 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -3.6047 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 2.8998 -2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 -2.5633 -3.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 0.4122 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 1.7359 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 -3.8065 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7546 0.9724 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5847 1.6339 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5131 0.0221 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0663 1.8453 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5330 0.8499 -2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7327 -1.9816 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 0.2518 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 2.8575 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 1.3916 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1627 1.4856 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 4.0374 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 1.2415 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7707 1.7894 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 -2.1187 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8352 3.8395 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 3.1157 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 2.2805 -3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -2.4246 -4.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 -2.5148 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 -3.5553 -3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1061 2.7959 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1417 2.3203 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 2.2572 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2376 -2.9644 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 -3.8727 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 -4.7271 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 -1.3658 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7524 0.9032 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4408 2.0708 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8614 -0.1675 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 50 1 0 0 0 0
5 16 2 0 0 0 0
6 21 2 0 0 0 0
7 24 1 0 0 0 0
7 57 1 0 0 0 0
8 25 1 0 0 0 0
8 58 1 0 0 0 0
9 28 1 0 0 0 0
9 63 1 0 0 0 0
10 31 2 0 0 0 0
11 34 1 0 0 0 0
11 66 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
17 22 2 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 32 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 35 1 0 0 0 0
30 34 1 0 0 0 0
31 36 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 37 2 0 0 0 0
35 38 2 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 38 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
4.2 InChl
InChI=1S/C27H28O11/c1-10(28)18-23(33)24(36-3)14-8-13-7-12-5-4-6-15(29)19(12)22(32)20(13)26(35)27(14,25(18)34)38-17-9-16(30)21(31)11(2)37-17/h4-7,11,14,16-17,21,24,29-32,34H,8-9H2,1-3H3/t11-,14+,16-,17+,21-,24+,27-/m1/s1
4.3 InChlKey
RXVOEVIYZVKULV-FTLICHLZSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=C(C2=O)C(=C5C(=C4)C=CC=C5O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O)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
