3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-3.5179 1.6533 -1.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8628 -1.3277 -0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 0.9643 0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2736 -0.4436 0.4736 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8564 -0.4650 0.6855 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9405 0.7322 -0.2807 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4900 0.4159 -0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4184 1.8386 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -0.3579 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2105 -0.4610 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9267 0.9348 0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9240 1.8496 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0509 0.3206 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 2.0734 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 -1.3063 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 -1.9295 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2556 1.9606 -0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5274 1.7208 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 -1.2257 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -1.3776 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4430 -1.1813 -0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2770 -0.0158 2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 0.2639 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -2.0620 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4371 0.8063 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3186 -1.6800 -0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0030 -0.5673 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 1.4757 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 1.0103 -1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 1.0258 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 -2.7005 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 -1.9448 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 -0.9544 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1034 -0.0148 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 2.8719 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 1.4832 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4890 -0.9639 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 2.4700 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1375 2.3509 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 2.7687 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 2.5590 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 -1.0329 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 -2.3571 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 -2.3600 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 -2.5563 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6879 2.9546 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 1.7427 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 2.7756 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 1.2855 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 -1.9619 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 -0.8513 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -1.5685 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -0.4670 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 1.0620 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 -0.3124 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 1.0801 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 -0.5611 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 -0.0951 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 -1.8542 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1259 -3.1091 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6185 0.9791 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 1.5771 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 -2.5964 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 -0.7644 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0867 -0.5747 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 1.5181 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 2.4860 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4071 0.8399 2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5338 0.8207 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3608 2.0975 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 0.6417 -2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8258 0.4828 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4717 2.0381 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 1.1293 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 -3.3313 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0313 -2.5305 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 -3.2701 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 2.1299 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0989 -1.0634 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6626 -2.7773 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1366 -2.2058 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1997 -1.1769 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 78 1 0 0 0 0
2 21 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
11 28 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 24 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 26 1 0 0 0 0
20 31 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 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 27 1 0 0 0 0
26 32 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6bS,8R,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
4.2 InChl
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23+,24-,25+,27+,28-,29-,30-/m1/s1
4.3 InChlKey
VJFLMYRRJUWADI-DBHRHCOISA-N
4.4 Canonical SMILES
CC1CCC2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)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
