3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
3.6687 0.2176 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6494 -2.1492 1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3546 -1.8697 1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 -2.8146 -0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 1.7484 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0486 2.1570 -0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3109 2.1694 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2616 1.5787 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 1.7265 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1598 2.5432 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3312 1.8619 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 1.6408 -0.3008 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2410 0.2298 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1545 2.3237 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 2.5524 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 2.0897 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 1.0850 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 -0.3273 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 0.8358 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 -1.8518 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 0.0576 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1887 -2.5646 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7706 -0.2159 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 -0.6162 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0916 -1.7103 0.9536 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8491 -2.0797 -1.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1434 -2.3330 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2880 -2.2308 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 -4.0803 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 0.0258 -2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 3.2525 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 3.2685 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 2.1149 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 0.5205 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 2.4792 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 0.7761 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 2.2653 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 3.6160 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 2.0134 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 -0.1163 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 -0.0085 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 -0.3891 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1795 3.0008 3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 1.3068 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2630 2.2929 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 3.6306 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6602 1.4991 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7458 2.0148 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 3.1448 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 0.5912 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6622 -0.0615 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3021 0.0579 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6976 1.2807 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 -2.1241 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4640 -2.2049 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 0.3196 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6872 0.1841 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3397 -2.2193 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 -2.4659 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3192 -3.4115 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0031 -1.9293 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 -2.4634 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1986 -2.8015 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5830 -1.1773 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 -4.4682 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8932 -4.6003 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 -4.3435 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9521 -1.2278 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -0.5039 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 1.0919 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5434 -2.8227 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9813 -2.6616 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 68 1 0 0 0 0
3 25 1 0 0 0 0
3 71 1 0 0 0 0
4 26 1 0 0 0 0
4 72 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 31 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 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 28 1 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 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
29 67 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
4.3 InChlKey
DTXXSJZBSTYZKE-ZDQKKZTESA-N
4.4 Canonical SMILES
CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O
4.5 lsomeric SMILES
C[C@@H]([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)OCCC(C)(C)O
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
