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
-5.5977 -1.9363 -0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 -2.3076 -0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1369 -0.6069 1.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4584 3.4988 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 -1.7482 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 2.4485 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6086 -2.9690 -0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0698 1.6217 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7203 -3.0588 -0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 -1.4025 0.2798 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2433 -0.1679 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3130 -0.7766 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8205 0.4761 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 0.7988 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4811 0.6807 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3270 0.5509 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 1.1187 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6061 -1.1375 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 2.0857 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -0.3033 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 -0.6179 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 1.8581 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7962 -1.0049 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 2.2330 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 -0.5537 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1325 0.1599 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6666 1.7810 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 1.3235 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 -2.0445 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 3.2227 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 3.1107 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 -1.9393 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6337 0.1924 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5036 -2.2141 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5119 0.3771 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8762 -1.9997 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3799 -0.7039 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1121 -0.0456 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2438 1.3819 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0705 0.4461 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 -1.3264 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9460 -1.2087 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1396 -1.9031 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 2.6948 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4448 -2.9778 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 -2.3175 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 -1.3714 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 4.2260 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 4.0225 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3526 1.0950 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4952 0.3999 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1230 -3.2338 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 -1.8009 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7406 -1.2150 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4490 -0.5366 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4744 -0.9162 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2998 -0.2154 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6983 0.8242 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3939 3.4768 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 -2.4005 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3831 2.3048 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2010 -3.8810 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 32 1 0 0 0 0
2 10 1 0 0 0 0
2 53 1 0 0 0 0
3 12 1 0 0 0 0
3 54 1 0 0 0 0
4 24 1 0 0 0 0
4 59 1 0 0 0 0
5 25 1 0 0 0 0
5 60 1 0 0 0 0
6 28 2 0 0 0 0
7 32 2 0 0 0 0
8 35 1 0 0 0 0
8 61 1 0 0 0 0
9 36 1 0 0 0 0
9 62 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 29 1 0 0 0 0
11 17 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 22 1 0 0 0 0
15 25 2 0 0 0 0
16 21 2 0 0 0 0
16 27 1 0 0 0 0
17 24 1 0 0 0 0
17 28 1 0 0 0 0
18 26 2 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
19 30 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 32 1 0 0 0 0
22 27 2 0 0 0 0
22 31 1 0 0 0 0
23 33 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
26 28 1 0 0 0 0
26 35 1 0 0 0 0
27 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
33 38 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
34 36 2 0 0 0 0
34 52 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
37 55 1 0 0 0 0
38 56 1 0 0 0 0
38 57 1 0 0 0 0
38 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,24R)-3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione
4.2 InChl
InChI=1S/C29H24O9/c1-3-6-29(37)11-13-7-12-4-5-15-16(20(12)25(33)21(13)27(35)38-29)10-18-23(24(15)32)26(34)22-17(28(18,2)36)8-14(30)9-19(22)31/h4-5,7-10,30-33,36-37H,3,6,11H2,1-2H3/t28-,29+/m0/s1
4.3 InChlKey
ZUJFIGHDWAPKMX-URLMMPGGSA-N
4.4 Canonical SMILES
CCC[C@@]1(CC2=C(C(=C3C(=C2)C=CC4=C(C5=C(C=C43)[C@@](C6=C(C5=O)C(=CC(=C6)O)O)(C)O)O)O)C(=O)O1)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
