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
-6.7155 1.0328 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 3.2280 -0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3592 -1.1096 0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0595 0.2987 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6336 0.3127 0.6276 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1417 -0.8935 -0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2974 -0.6280 -0.4429 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2134 -2.0372 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 0.2036 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 -2.0514 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8647 -0.5597 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 0.2703 0.3535 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1520 -1.1083 0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2451 1.2379 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 -2.2295 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1619 1.7565 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 -2.0815 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 -1.7989 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2900 0.9290 -0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2397 1.1301 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9957 -0.0713 2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 1.8765 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0819 -0.4350 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 1.2181 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6211 -0.9501 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4533 1.5753 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2162 0.4109 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 -1.2199 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3360 -1.3217 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1826 -1.7124 1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5715 2.8318 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0916 1.8956 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 0.7477 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 -0.2385 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -3.0656 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 -1.7288 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1814 -2.7124 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 -2.5122 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 0.7321 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 1.0603 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5246 2.2774 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5106 -2.9400 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -2.7153 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 2.1527 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7983 2.4340 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 -1.7563 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9019 -3.0721 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4632 -1.3058 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 -2.8475 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -1.8346 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9925 1.2852 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8115 1.8849 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -1.1428 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 0.4088 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 0.2416 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1573 1.7216 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 -1.2086 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 -0.2244 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 0.4793 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8463 0.7391 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 2.1365 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6747 -1.0699 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2511 -1.7462 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1958 0.5245 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2762 0.4326 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6701 -1.3378 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5414 -0.6334 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 -2.2213 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4111 -1.2061 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1593 -2.3988 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8164 -0.9600 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -1.7669 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 -2.7255 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 -1.1082 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1033 2.6796 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6214 3.0954 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 3.6942 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1372 2.2035 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0728 1.0244 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5576 2.7097 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0711 0.7296 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 3.8066 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 81 1 0 0 0 0
2 22 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 14 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 21 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 20 2 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 30 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 22 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
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 32 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 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3-diol
4.2 InChl
InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-23-28(6)18-21(31)24(32)26(3,4)22(28)11-12-30(23,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
QSXZSWHSPZZEGO-OZONWUNXSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]1CC(CC2)(C)C)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
