3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-7.9700 -0.3950 -0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1193 -3.8646 -0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0147 -0.4768 1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 1.6108 0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4564 1.0020 0.4245 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1514 0.7050 0.8536 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1973 -0.5223 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 -0.7038 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8887 3.0714 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 1.3953 -0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2911 1.0867 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 1.5006 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 3.5073 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 2.5334 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8642 2.9110 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 0.6924 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2551 0.2623 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7982 -2.3474 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6204 -0.1523 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8635 -0.8483 -0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1752 -3.0860 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6596 -3.1411 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6282 0.6697 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5943 -0.1555 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3267 -1.6115 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9796 0.2709 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3415 -2.5320 0.0212 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0299 -0.6404 0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7757 -2.1102 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3121 1.3685 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 1.2929 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 0.8802 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 -0.9975 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5418 -1.0103 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 -1.1127 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 -1.4042 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 3.7812 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1994 3.1881 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 1.1038 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 0.5102 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 2.2302 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 1.6856 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7001 4.5018 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 3.6156 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 2.6287 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 2.9026 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 3.3328 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 3.4209 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8827 3.1641 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2156 0.8967 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 -0.7468 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6459 -2.7285 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 -0.3548 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0792 -0.5398 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8092 -2.5270 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5995 -3.9743 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2900 -2.6197 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0807 -4.0671 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 1.6863 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0251 0.5714 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -1.9818 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 -1.7625 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -2.5184 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0322 -0.3597 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4714 -2.7608 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9665 -2.2824 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3506 1.6504 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5634 2.0102 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 -4.1133 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6987 -1.0610 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 60 1 0 0 0 0
2 27 1 0 0 0 0
2 69 1 0 0 0 0
3 28 1 0 0 0 0
3 70 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 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
15 49 1 0 0 0 0
16 19 2 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 2 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-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/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10+/t17-,22-,23-,24+,25-,26+,27-/m1/s1
4.3 InChlKey
LWQQLNNNIPYSNX-GMGGYIQASA-N
4.4 Canonical SMILES
CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=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
