3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-3.2174 -2.2840 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 0.7705 0.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 1.7971 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0791 0.5287 3.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 -0.3517 -0.6379 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5333 0.6176 -0.3993 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2645 -1.5605 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 0.4423 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 -0.1789 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 1.4766 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 1.7788 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 -1.5594 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2633 2.1675 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7699 -1.2008 -2.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4061 -2.5834 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2479 0.4388 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 1.8143 0.2389 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0625 1.4395 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 -2.3051 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 -0.3055 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 -1.6796 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6708 3.3208 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 0.5721 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 2.8177 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3483 0.9412 -1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -2.5052 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 0.3598 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 2.6860 2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 0.4699 2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 2.1692 -2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 3.0012 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9880 -2.8668 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6348 2.4101 -3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 -3.6788 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -4.0624 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 -4.8978 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 -0.7598 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2187 1.0598 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7548 -0.2111 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6294 0.9556 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0211 0.9762 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0073 2.2182 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 2.3704 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 -2.1056 -3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8773 -0.5682 -2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -0.6907 -3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0405 -3.5127 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2269 -2.2090 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8061 -2.8606 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8765 2.2949 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1382 -3.3773 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3823 2.9866 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 4.1013 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8180 3.7729 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5180 0.0707 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 -0.1614 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 3.7981 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 2.5133 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4208 0.0837 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3525 1.1150 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -3.4290 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 -2.0186 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 2.4834 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 3.3853 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 3.2104 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 0.4369 3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 -0.5586 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 0.7650 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6842 3.8655 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 2.0649 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -3.4405 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3392 -1.9515 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7125 2.5057 -3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 3.3252 -4.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4618 1.5754 -4.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 -3.0973 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 -4.5868 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4771 -3.1571 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 -4.6304 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 -5.1593 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8912 -4.3467 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9464 -5.8269 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 70 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 37 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 38 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 2 0 0 0 0
11 43 1 0 0 0 0
12 19 1 0 0 0 0
13 22 1 0 0 0 0
14 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 20 2 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 50 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
21 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 31 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 30 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 32 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 36 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
4.2 InChl
InChI=1S/C32H46O4/c1-8-9-10-11-22-19-26-28(24-18-21(3)14-17-25(24)32(6,7)35-26)29(33)27(22)30(34)36-31(4,5)23-15-12-20(2)13-16-23/h12,18-19,23-25,33H,8-11,13-17H2,1-7H3/t23-,24-,25-/m1/s1
4.3 InChlKey
QFWADGLXGUFMMG-UBFVSLLYSA-N
4.4 Canonical SMILES
CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)OC(C)(C)[C@H]4CCC(=CC4)C)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
