3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
3.2902 0.3408 -0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 -0.3235 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 -1.8042 -1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4860 -0.1489 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3971 2.2607 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9055 1.3776 2.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 1.3169 -1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 -0.2311 1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0058 0.9002 0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1784 -1.2854 0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 1.6576 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 0.5187 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3444 -0.0464 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 0.3998 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 1.5982 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0319 -1.2253 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 -0.6795 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 -0.7391 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3639 -1.1760 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 -0.3232 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0487 1.0979 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 0.5761 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0208 -0.3203 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7690 2.9548 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4237 -1.2600 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -1.1774 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 -0.0023 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1279 -0.1157 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2842 0.5339 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 0.5324 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4404 1.0633 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3044 -2.4660 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1263 -2.1020 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4778 -0.3158 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1253 -1.3869 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8804 2.4805 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -1.6694 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 3.3844 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 2.8192 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0506 3.6888 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4483 -1.8417 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9114 -2.1998 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 1.1952 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9971 1.9507 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8994 -2.3581 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 -2.6862 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9620 -3.3424 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5883 -2.9026 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9009 -1.5621 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4757 -2.5730 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -2.5327 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0497 2.9410 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2332 1.8897 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9592 -1.6780 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8364 -2.1752 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2026 -1.2322 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9855 0.8959 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 51 1 0 0 0 0
4 28 1 0 0 0 0
4 35 1 0 0 0 0
5 21 1 0 0 0 0
5 52 1 0 0 0 0
6 29 1 0 0 0 0
6 53 1 0 0 0 0
7 22 2 0 0 0 0
8 27 2 0 0 0 0
9 34 1 0 0 0 0
9 57 1 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 17 2 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 21 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 36 1 0 0 0 0
16 25 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 26 2 0 0 0 0
19 33 1 0 0 0 0
20 26 1 0 0 0 0
20 30 2 0 0 0 0
21 31 1 0 0 0 0
23 29 2 0 0 0 0
23 34 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 28 1 0 0 0 0
25 42 1 0 0 0 0
26 41 1 0 0 0 0
28 31 2 0 0 0 0
29 30 1 0 0 0 0
30 43 1 0 0 0 0
31 44 1 0 0 0 0
32 45 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
4.2 InChl
InChI=1S/C25H22O10/c1-11-6-15(9-17(26)20(11)23(29)30)34-25(32)22-13(3)7-16(10-19(22)28)35-24(31)21-12(2)5-14(33-4)8-18(21)27/h5-10,26-28H,1-4H3,(H,29,30)
4.3 InChlKey
HOBYJDBWEPWNOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)OC
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
