3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
6.7400 0.0986 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7952 2.7715 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4193 0.2174 1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 3.7139 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -1.8207 -0.1253 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9372 -1.2705 0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3748 -1.0125 0.7894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6831 0.2439 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 0.4173 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3620 -3.3227 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 -1.5687 -0.4980 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8143 -1.3610 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3694 -1.5328 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1077 -3.7328 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 -2.8378 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 -3.0783 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 -0.9326 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 -0.4867 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1236 -0.0086 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 -0.8646 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3856 0.6674 -0.0302 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0930 0.0109 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1721 2.2100 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5161 0.3314 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5308 -0.4125 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8328 1.4393 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5171 0.4768 0.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7871 2.3353 0.1707 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4531 2.9220 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 2.5448 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2486 1.9603 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 1.8818 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 -1.6817 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 -1.3118 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0475 0.8343 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 0.6127 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1076 1.0214 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 0.9333 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 -3.9629 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 -3.5619 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 -1.1577 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 -2.1969 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 -1.6791 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 -0.5050 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -4.7717 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 -3.7159 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -3.1718 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -3.0599 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -3.4995 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 -3.6129 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 -3.2973 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6751 -1.2727 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 0.5541 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8005 0.3014 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 -1.8922 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3458 0.7511 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4865 0.6792 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6214 -0.7558 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6727 -1.4546 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7572 -0.3626 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5396 0.2265 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0356 0.2829 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5713 2.2346 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8171 2.5206 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2694 3.9953 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2538 2.8515 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 2.2015 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 2.1226 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 3.6293 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5023 2.2121 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9010 2.5771 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 2.7663 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 2.9424 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 1.2132 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0739 0.7786 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2330 4.2231 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 62 1 0 0 0 0
2 23 1 0 0 0 0
2 72 1 0 0 0 0
3 27 1 0 0 0 0
3 75 1 0 0 0 0
4 28 1 0 0 0 0
4 76 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 2 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
20 22 2 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 32 2 0 0 0 0
27 31 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28?/m1/s1
4.3 InChlKey
KRGCLKZOZQUAFK-UAAWEXCDSA-N
4.4 Canonical SMILES
CC(C=CC(C)(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/C(C)(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)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
7. 相关靶点
8. 相关疾病
