3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-0.9341 -4.5470 -0.2581 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8403 2.5442 -2.3244 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 1.8673 1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 1.6837 -1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 1.3026 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 2.3022 -2.6145 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 1.0436 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 -4.7033 -0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 -0.7676 2.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1539 2.6468 0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 -0.4738 1.5009 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4539 -0.1829 1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 0.7263 0.9078 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6703 -1.7224 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 0.4696 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 1.2021 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 0.4395 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 0.7775 2.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 -1.5083 2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 1.1135 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 -1.9473 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 -0.9226 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4758 0.4767 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 -1.1725 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 1.7024 -1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 -3.2209 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0706 1.0668 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2812 1.6749 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 -3.4702 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 -2.4468 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 -0.1785 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 0.6086 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 -0.0135 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4461 1.5606 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 0.9385 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 0.4263 -2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1550 1.7256 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 -4.9748 -2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7837 3.9531 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4816 -0.6880 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2404 -1.6618 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0314 -2.5886 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 1.8074 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7298 0.8267 3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 0.4422 3.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 -2.0375 2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -1.3403 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 -2.1783 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 0.0222 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7324 2.5938 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 2.1287 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 -2.6565 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 2.4431 -2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8148 0.5804 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 1.0721 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 1.3788 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 -0.2808 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 0.0687 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 -6.0256 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8864 -4.8002 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -4.3536 -2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 -0.5070 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6683 4.5939 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 4.3796 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4340 3.9212 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 50 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 25 1 0 0 0 0
6 53 1 0 0 0 0
7 27 1 0 0 0 0
7 54 1 0 0 0 0
8 29 1 0 0 0 0
8 38 1 0 0 0 0
9 33 1 0 0 0 0
9 62 1 0 0 0 0
10 37 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 21 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 20 2 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
30 52 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
33 35 2 0 0 0 0
34 37 2 0 0 0 0
35 37 1 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
4.2 InChl
InChI=1S/C29H26Cl2O8/c1-11-21(17(34)10-19(39-5)24(11)30)13-8-18(38-4)25(31)14-9-20-28(2,3)15-6-12(32)7-16(33)23(15)27(36)29(20,37)26(35)22(13)14/h6-8,10,20,32-34,37H,9H2,1-5H3/t20-,29-/m1/s1
4.3 InChlKey
DZLMIXIOUIFBDM-ACSYHNTCSA-N
4.4 Canonical SMILES
CC1=C(C(=CC(=C1Cl)OC)O)C2=CC(=C(C3=C2C(=O)[C@@]4([C@H](C3)C(C5=C(C4=O)C(=CC(=C5)O)O)(C)C)O)Cl)OC
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
