3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
1.7475 1.5526 0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1483 -0.7956 0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 3.1085 -0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 1.8286 3.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 4.0724 4.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3487 -2.6161 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3715 5.1409 1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -4.2114 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 -1.1765 -1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0510 -4.2645 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6897 1.7834 0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 0.5384 -5.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8964 -0.7658 2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 -1.7362 -0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4961 -2.6566 3.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 1.3043 1.6659 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7211 2.0156 3.0110 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4816 3.5118 2.8077 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3773 3.7608 1.7803 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5983 2.9325 0.5146 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0098 -0.2064 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 -2.2121 0.6390 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4165 -2.8062 -0.7658 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8048 -2.5461 -1.3651 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9214 -2.8553 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6362 -2.2358 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 2.4335 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 1.4876 -1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4192 0.8328 -3.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 1.1759 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5184 2.7317 -2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 0.2321 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4422 -0.4120 -2.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 -0.1143 -3.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 -0.0816 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 1.1446 -3.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 2.0880 -3.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 -1.0929 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 0.6785 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 -1.4300 -3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6355 -1.3391 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8706 0.4330 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 -0.5742 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 -1.8929 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9144 1.7703 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5694 -2.4029 2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 -2.9492 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 -3.1842 2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 1.6600 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8768 1.5949 3.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 4.0210 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 3.5411 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 3.2962 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 -0.6036 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 -0.4427 2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3529 -2.6111 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 -2.3803 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -3.1613 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8787 -2.4762 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 -1.1432 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3668 -2.5856 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 0.9203 4.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 3.8851 4.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 5.2637 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 -4.5763 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 -0.9961 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7949 -4.4211 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2656 3.4818 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -0.6257 -4.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 2.3353 -4.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2234 -1.8397 -4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 -2.2764 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4533 -0.9920 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7811 1.0212 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 2.5870 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 2.5539 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8953 2.2566 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 1.3819 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 0.8821 -5.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 -3.5360 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2731 -3.9652 3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 -1.4854 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 62 1 0 0 0 0
5 18 1 0 0 0 0
5 63 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 19 1 0 0 0 0
7 64 1 0 0 0 0
8 23 1 0 0 0 0
8 65 1 0 0 0 0
9 24 1 0 0 0 0
9 66 1 0 0 0 0
10 25 1 0 0 0 0
10 67 1 0 0 0 0
11 30 1 0 0 0 0
11 75 1 0 0 0 0
12 36 1 0 0 0 0
12 79 1 0 0 0 0
13 43 1 0 0 0 0
13 82 1 0 0 0 0
14 44 2 0 0 0 0
15 46 2 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 34 1 0 0 0 0
29 36 2 0 0 0 0
30 32 2 0 0 0 0
31 37 2 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
33 34 2 0 0 0 0
33 40 1 0 0 0 0
34 69 1 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 37 1 0 0 0 0
37 70 1 0 0 0 0
38 41 1 0 0 0 0
38 44 1 0 0 0 0
39 42 2 0 0 0 0
39 45 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 43 2 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
42 74 1 0 0 0 0
44 47 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
46 48 1 0 0 0 0
47 48 2 0 0 0 0
47 80 1 0 0 0 0
48 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[1,5-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]-8-hydroxy-6-methylnaphthalene-1,4-dione
4.2 InChl
InChI=1S/C33H34O15/c1-11-7-13-14(34)5-6-19(23(13)28(41)22(11)21-12(2)8-17(37)24-15(35)3-4-16(36)25(21)24)47-33-31(44)29(42)27(40)20(48-33)10-46-32-30(43)26(39)18(38)9-45-32/h3-8,18,20,26-27,29-34,37-44H,9-10H2,1-2H3/t18-,20-,26+,27-,29+,30-,31-,32+,33-/m1/s1
4.3 InChlKey
SZKSYABHAXDRDG-POFHNINGSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=CC(=C2C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)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
