3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
-2.6272 -0.1657 1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -0.0018 -1.7101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9780 1.5247 -1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -1.4700 1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 2.7088 -2.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4349 -2.5151 2.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7474 2.0329 0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8097 -1.9589 -0.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 -5.5169 -1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 5.6232 1.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 0.2344 0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6324 -0.3682 -0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4956 -0.7982 1.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4365 0.6344 -1.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4383 1.0412 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -1.0556 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 -2.0642 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 1.9731 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8436 1.2776 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 -1.2657 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3475 0.6761 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 -0.7432 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6540 2.1169 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 -2.0041 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 -3.2370 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 3.0872 -1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -2.0492 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1599 2.0829 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 0.9424 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 -0.9888 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 2.3647 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 -2.2305 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4678 1.7822 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5363 -1.7279 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 -4.3977 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3790 4.3143 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -3.2098 -1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 3.3099 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 -4.3841 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 4.4257 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 0.9692 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 -1.1755 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 -1.1379 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 0.8449 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 -3.2609 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 3.0138 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 -1.1669 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0909 1.2501 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0537 0.4875 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -0.5959 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 3.0157 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7883 -2.8040 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7191 -5.3058 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 5.1757 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 -3.1936 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7826 3.3910 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9330 3.2468 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 -2.2534 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1625 2.6327 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2746 -2.4852 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 -6.2313 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 6.2826 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 57 1 0 0 0 0
6 24 1 0 0 0 0
6 58 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 34 1 0 0 0 0
8 60 1 0 0 0 0
9 39 1 0 0 0 0
9 61 1 0 0 0 0
10 40 1 0 0 0 0
10 62 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 25 2 0 0 0 0
17 27 1 0 0 0 0
18 26 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 29 2 0 0 0 0
22 30 2 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 35 1 0 0 0 0
25 45 1 0 0 0 0
26 36 1 0 0 0 0
26 46 1 0 0 0 0
27 37 2 0 0 0 0
27 47 1 0 0 0 0
28 38 2 0 0 0 0
28 48 1 0 0 0 0
29 33 1 0 0 0 0
29 49 1 0 0 0 0
30 34 1 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
35 39 2 0 0 0 0
35 53 1 0 0 0 0
36 40 2 0 0 0 0
36 54 1 0 0 0 0
37 39 1 0 0 0 0
37 55 1 0 0 0 0
38 40 1 0 0 0 0
38 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29-,30+
4.3 InChlKey
RNQBLQALVMHBKH-JXALSKIBSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
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 |
| 狼毒 |
Chinese Stellera |
Stellera chamaejasme |
7. 相关靶点
8. 相关疾病
