3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
97103 0 1 0 0 0 0 0999 V2000
0.0161 -0.2160 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 0.9907 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 -1.2818 -2.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3673 0.6869 1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 2.5093 0.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5692 -0.5664 1.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 2.1959 -0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7323 2.7178 -2.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9439 2.0170 1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2174 -1.9977 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8005 -2.4186 -0.2951 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6697 -3.8251 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 -0.2160 1.7218 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3604 -0.6722 1.6015 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3100 -2.3838 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6252 -1.9895 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8455 -4.0802 -1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0390 0.0343 -0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3124 -0.4600 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 -1.2488 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 -3.8043 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 -1.4449 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 0.4644 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 0.4399 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 -3.1053 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4441 -2.7164 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -2.6690 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6047 -4.9616 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 -3.9597 -1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 0.4346 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 0.8549 2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2355 0.4747 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 1.2620 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 1.1284 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -1.8384 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0721 -2.4776 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6114 0.0996 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 1.8433 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 1.3845 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5413 1.8992 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 1.9647 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 2.4383 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 1.5826 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 2.6347 -3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 3.8765 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 3.6889 -2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 1.6909 -4.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4102 4.7812 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0563 4.2383 2.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 -2.4270 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6917 -0.8806 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -1.6878 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3108 -2.2749 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -5.1168 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 -3.4508 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4221 -4.5320 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 -3.9476 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 -1.2133 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 -1.7218 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 -3.4224 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 -3.9952 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 -3.7889 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 -2.3714 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 -2.5585 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -3.4892 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -2.4667 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8792 -4.7306 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 -5.9079 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 -5.1751 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 -3.7062 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 -3.3310 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 -4.9869 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 0.4736 3.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 1.1484 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2962 1.7693 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 -2.7864 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4566 -1.5580 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1647 -1.0982 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2729 -2.5837 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 -3.4550 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8125 -1.7853 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 3.1892 -3.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8801 4.0692 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5722 1.8964 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6490 2.5082 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 3.2434 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3438 4.3621 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 4.2980 -3.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3706 1.1740 -3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3334 2.2567 -5.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 0.9309 -4.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3353 4.7436 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 5.8240 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9404 4.5102 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 5.2520 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3085 3.5570 3.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9705 4.2187 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 34 1 0 0 0 0
3 20 2 0 0 0 0
4 32 2 0 0 0 0
5 38 1 0 0 0 0
5 84 1 0 0 0 0
6 37 2 0 0 0 0
7 39 2 0 0 0 0
8 41 1 0 0 0 0
8 85 1 0 0 0 0
9 43 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 50 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 51 1 0 0 0 0
15 21 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 25 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 24 2 0 0 0 0
19 37 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 27 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 30 1 0 0 0 0
23 33 2 0 0 0 0
24 38 1 0 0 0 0
25 27 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 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 34 2 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 39 1 0 0 0 0
33 39 1 0 0 0 0
33 41 1 0 0 0 0
34 40 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 43 1 0 0 0 0
38 42 2 0 0 0 0
40 41 2 0 0 0 0
40 44 1 0 0 0 0
42 43 1 0 0 0 0
42 45 1 0 0 0 0
44 46 1 0 0 0 0
44 47 1 0 0 0 0
44 82 1 0 0 0 0
45 48 1 0 0 0 0
45 49 1 0 0 0 0
45 83 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
47 89 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
48 92 1 0 0 0 0
48 93 1 0 0 0 0
48 94 1 0 0 0 0
49 95 1 0 0 0 0
49 96 1 0 0 0 0
49 97 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4bS,7'aR,8aR,10S,11'aS)-1,5'-dihydroxy-4b,8,8,8',8',11'a-hexamethyl-2,4'-di(propan-2-yl)spiro[5,6,7,8a-tetrahydrophenanthrene-10,2'-7a,9,10,11-tetrahydronaphtho[2,1-g][1,3]benzodioxole]-3,4,6',7',9-pentone
4.2 InChl
InChI=1S/C40H48O9/c1-17(2)19-26(42)24-23(29(45)27(19)43)39(10)16-12-14-37(7,8)34(39)35(47)40(24)48-31-20(18(3)4)25(41)21-22(32(31)49-40)38(9)15-11-13-36(5,6)33(38)30(46)28(21)44/h17-18,33-34,41-42H,11-16H2,1-10H3/t33-,34-,38-,39-,40-/m1/s1
4.3 InChlKey
BELOWKZAQJXSNI-KWZPHBTHSA-N
4.4 Canonical SMILES
CC(C)C1=C(C2=C(C3=C1O[C@]4(O3)C(=O)[C@H]5[C@](CCCC5(C)C)(C6=C4C(=C(C(=O)C6=O)C(C)C)O)C)[C@]7(CCCC([C@H]7C(=O)C2=O)(C)C)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
