3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 83 0 1 0 0 0 0 0999 V2000
7.4477 -1.3777 0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3466 -0.5913 -1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1337 -4.0905 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5813 -2.0914 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 1.8842 -0.0399 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9151 1.4671 -0.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3967 1.0420 -0.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7639 -0.0534 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 -0.3436 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7902 3.3743 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 1.8223 0.1220 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8325 1.2612 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 1.5160 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 3.6557 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 2.7166 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5379 3.2932 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 0.9377 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6837 0.2977 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 0.1095 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0564 0.5523 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -0.7709 0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9084 -0.4111 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4385 -0.4581 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3421 -0.1227 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 -1.8606 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6908 -2.2413 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3141 -1.0071 0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4678 -2.7207 -0.1734 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9272 -2.4862 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9540 0.9538 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3306 -0.6322 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9677 -1.0159 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7154 -2.6092 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 1.9245 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 1.3996 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 -0.6604 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 -0.3475 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 -0.9300 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -0.9251 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 3.6837 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 4.0126 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0114 1.6718 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 0.5161 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 1.5329 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 2.2278 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4168 3.5721 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 4.6942 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2627 2.9919 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 2.9560 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 3.5800 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 3.9590 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 3.4934 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 1.0019 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2943 -0.7089 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 0.0442 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4558 1.5569 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2800 -0.6107 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4653 -0.3155 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5840 0.9332 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4956 -2.1067 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 -2.1843 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4793 -2.9159 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 -2.4360 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4389 -2.5138 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3281 -0.8848 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3349 -2.5016 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0887 -2.8736 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5773 -3.0736 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 1.2186 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 1.7044 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9848 1.0973 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0511 -1.6566 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3037 -0.4566 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6100 0.0570 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6150 0.3432 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7474 -4.6236 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7275 -0.2332 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1992 -0.6577 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4658 -1.8270 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4237 -3.0420 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1545 -3.3992 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 32 1 0 0 0 0
2 27 1 0 0 0 0
2 75 1 0 0 0 0
3 28 1 0 0 0 0
3 76 1 0 0 0 0
4 32 1 0 0 0 0
4 33 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 34 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 42 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 2 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
20 22 2 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
4.2 InChl
InChI=1S/C29H48O4/c1-20(9-10-21(2)28(3,4)33-19-32-6)26-13-14-27-23(8-7-15-29(26,27)5)12-11-22-16-24(30)18-25(31)17-22/h9-12,20-21,24-27,30-31H,7-8,13-19H2,1-6H3/b10-9+,23-12+/t20-,21+,24-,25-,26-,27+,29-/m1/s1
4.3 InChlKey
VAPGGDQZIPSVSB-JLJBZHGNSA-N
4.4 Canonical SMILES
CC(C=CC(C)C(C)(C)OCOC)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)OCOC)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)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
