3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
3.5407 -1.4977 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 0.6934 1.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 -1.6185 3.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8577 -2.8318 1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -1.2600 0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 -0.2140 -0.6248 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 -2.8384 -2.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6531 -2.1497 2.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9532 -0.3570 1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3635 0.1197 -0.9085 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 0.9032 1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 3.4586 1.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 0.5282 -3.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 5.2779 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 -0.2798 -0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9291 0.2514 -1.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9187 -0.5343 1.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1371 -1.1922 1.7640 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6106 -2.4026 0.9578 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7644 -2.0409 -0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7872 -0.7329 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 1.6453 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 -0.4987 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 1.8851 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1037 -3.2557 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 0.7755 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 2.7285 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -1.9340 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 -1.4486 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6509 -1.2514 0.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6755 -1.0198 1.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0836 -0.8465 0.8908 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0946 0.1589 -0.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9976 -0.1673 -1.2770 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3016 3.1738 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 4.0141 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -2.8786 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2560 -2.6374 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1121 4.2353 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9125 0.8887 -2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 5.1502 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 0.4395 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 0.3301 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 -1.1952 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9527 -0.4684 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 -3.2257 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5589 -1.2955 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 -4.0140 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0510 -3.7109 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 2.5601 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5928 -2.1420 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 -2.2234 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4003 -0.1448 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3611 0.4795 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 -1.8104 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 1.1742 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1820 -1.1392 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 -0.8231 3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -2.1215 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 -3.8029 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 -3.3990 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9175 5.2355 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8452 0.9603 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 1.8750 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3703 -2.4331 -2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4731 6.0943 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 4.9953 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 -2.2435 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6029 0.4943 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0395 0.3085 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 2.6769 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 0.4613 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 4.4010 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 54 1 0 0 0 0
3 18 1 0 0 0 0
3 58 1 0 0 0 0
4 19 1 0 0 0 0
4 59 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 25 1 0 0 0 0
7 65 1 0 0 0 0
8 31 1 0 0 0 0
8 68 1 0 0 0 0
9 32 1 0 0 0 0
9 69 1 0 0 0 0
10 33 1 0 0 0 0
10 70 1 0 0 0 0
11 26 2 0 0 0 0
12 35 1 0 0 0 0
12 71 1 0 0 0 0
13 40 1 0 0 0 0
13 72 1 0 0 0 0
14 41 1 0 0 0 0
14 73 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 28 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 35 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
27 36 2 0 0 0 0
27 50 1 0 0 0 0
28 37 2 0 0 0 0
28 51 1 0 0 0 0
29 38 2 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 40 1 0 0 0 0
34 57 1 0 0 0 0
35 39 2 0 0 0 0
36 39 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
39 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
41 66 1 0 0 0 0
41 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10S)-1-hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
4.2 InChl
InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
4.3 InChlKey
MNAYRSRTNMVAPR-ZHVWOXMGSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C(C(C(C(O5)CO)O)O)O)C=C(C=C4O)CO
4.5 lsomeric SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C(C=C4O)CO
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 苦橡树 |
Cascarilla |
Croton eluteria |
7. 相关靶点
8. 相关疾病
