3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
-2.8350 1.9388 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 3.8312 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 4.0934 -0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 -1.8469 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 -2.8180 0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0947 0.3187 1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 0.3250 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 1.4598 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9240 0.4638 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 1.3352 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 1.7240 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1118 -1.0028 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 2.7216 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 2.8551 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -0.7134 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1446 -0.4623 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 1.4208 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6118 0.8516 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 0.8229 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -1.6522 -2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 0.9905 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9970 -1.5179 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 -0.1019 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 1.1128 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 -2.9669 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2870 -0.0560 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 -1.2507 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 0.0620 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 -0.0647 2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 -3.5487 -3.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 -3.9913 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1026 -1.0359 2.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -0.9302 3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3806 -2.3675 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8894 2.1373 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 0.4417 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 -0.9056 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 -1.6408 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 2.0729 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4063 1.9720 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6538 1.0164 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 -0.9691 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1316 0.0688 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 -1.0782 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3083 2.1369 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3502 0.1657 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8204 0.0766 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1968 -1.1089 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9958 -2.0659 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 3.7010 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 4.7499 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7871 0.8734 3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 -2.7660 -4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 -4.1679 -4.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 -4.1672 -3.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -3.6039 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0362 -4.4344 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -4.7953 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 -2.8859 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2494 1.2775 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 -1.0474 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 0.0422 3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6264 -1.7045 4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 -2.2923 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 -2.8298 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -3.0475 2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 50 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 59 1 0 0 0 0
6 28 1 0 0 0 0
6 60 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 24 2 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 25 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 27 1 0 0 0 0
23 29 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 49 1 0 0 0 0
29 32 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-19(11-9-16(3)4)23-26(32)24-21(30)13-18(29)14-22(24)34-28(23)27(33)25(20)31/h7,9-10,13-14,29-31,33H,6,8,11-12H2,1-5H3/b17-10+
4.3 InChlKey
BRKFTRQHPIQVNO-LICLKQGHSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)/C)C
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 |
| 大叶藤黄 |
Yellowjuice Garcinia |
Garcinia xanthochymus |
7. 相关靶点
8. 相关疾病
