3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-6.8660 -0.7300 0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 0.2573 0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0449 2.8354 -0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4676 2.5047 -1.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2101 0.5324 -0.6047 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4833 -0.1463 -2.8480 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5401 1.7515 -0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3474 -2.8416 1.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 1.9657 0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1771 -2.6037 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7307 -3.3337 -0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 1.5658 -0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1131 1.7172 -0.6490 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1803 0.5038 0.4361 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8051 0.3607 -0.7701 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1021 -0.6105 0.0124 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2854 -0.6069 0.2950 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0682 -0.4961 -1.5336 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5518 -0.3549 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7673 0.3805 -0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2098 0.0766 0.9046 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6393 -0.3343 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6938 0.2091 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8788 -2.0022 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7950 0.9751 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 -1.3590 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 0.9519 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 0.1955 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -1.0934 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4355 0.5124 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 -0.6219 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 -0.2465 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 0.3933 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 1.2152 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 -0.3335 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 -0.5179 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 0.1221 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 -2.1854 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 -1.8586 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5678 3.2498 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2219 1.3266 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4827 2.2654 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 0.8512 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6409 -0.0491 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3315 -1.6402 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5330 -0.2518 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3494 -1.5432 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2632 0.6524 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0601 -1.0464 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8497 0.2134 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4298 -0.9655 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9690 -1.9891 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6022 -2.4300 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4859 2.0177 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8877 0.9247 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4230 0.6679 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 0.8255 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 1.3631 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 -0.4080 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3628 0.7462 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3440 3.0490 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1510 2.0451 -2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3669 0.8840 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 2.1949 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0197 -0.7338 -3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1398 2.2906 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 -0.8693 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9627 0.2650 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 -2.6724 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7345 -3.7244 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 -3.2074 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 3.9324 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9445 3.6418 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 3.2443 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 61 1 0 0 0 0
4 13 1 0 0 0 0
4 62 1 0 0 0 0
5 15 1 0 0 0 0
5 63 1 0 0 0 0
6 18 1 0 0 0 0
6 65 1 0 0 0 0
7 20 1 0 0 0 0
7 66 1 0 0 0 0
8 24 1 0 0 0 0
8 70 1 0 0 0 0
9 27 1 0 0 0 0
9 40 1 0 0 0 0
10 26 1 0 0 0 0
10 71 1 0 0 0 0
11 38 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 32 2 0 0 0 0
23 33 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
27 34 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 34 2 0 0 0 0
29 38 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 35 1 0 0 0 0
31 39 2 0 0 0 0
32 36 1 0 0 0 0
32 59 1 0 0 0 0
33 37 2 0 0 0 0
33 60 1 0 0 0 0
34 64 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
38 39 1 0 0 0 0
39 69 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-8-hydroxy-6-methoxy-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-4H-naphthalen-1-one
4.2 InChl
InChI=1S/C29H34O11/c1-12-24(33)18(32)10-20(39-12)23-19(38-2)9-16-7-15(8-17(31)22(16)26(23)35)13-3-5-14(6-4-13)29-28(37)27(36)25(34)21(11-30)40-29/h3-6,8-9,12,18,20-21,24-25,27-30,32-37H,7,10-11H2,1-2H3/t12-,18-,20-,21-,24+,25-,27+,28-,29+/m1/s1
4.3 InChlKey
RZZVBBNFNBBSAF-DUBSJUSPSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)C2=C(C=C3CC(=CC(=O)C3=C2O)C4=CC=C(C=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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
