3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-3.2173 -2.4759 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1694 1.9254 -1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4884 -0.9259 0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1073 0.5008 0.4122 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0229 -0.7391 -0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6810 0.5883 0.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4122 -0.2330 -0.4412 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3898 -1.7190 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 0.2454 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3718 0.2291 0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0188 -1.1790 0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8969 -1.6893 -0.5506 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7461 -2.1171 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 1.3012 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9739 -0.0674 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 2.0810 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 -2.0273 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -1.7312 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 1.1367 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -0.1545 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9538 1.2345 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 0.1746 2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4923 -1.0624 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 1.4866 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 2.3067 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 1.4361 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1659 0.2268 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 -1.9009 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 -0.6438 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 -0.7475 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6607 2.6543 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1199 1.8857 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 1.0309 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0601 0.2401 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0547 -2.7626 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2785 -1.3147 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 0.5913 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -2.1811 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2734 -2.7389 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -2.6791 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 1.0210 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 2.3688 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 2.4704 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 2.6968 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 -3.0439 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 -1.6240 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -1.3851 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 -1.6799 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 -2.7981 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 1.8096 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 -0.8532 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4415 0.7909 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 0.0495 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 0.8471 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 2.1858 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 0.5225 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 0.6108 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 -0.8988 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5338 -1.0913 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0776 -1.9256 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 3.3553 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 2.1309 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 0.2481 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2244 0.2122 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 -1.3898 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 -1.9384 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3831 -2.9310 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3887 -1.7334 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 -0.2178 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5429 -0.4183 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6333 -1.8287 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8686 -0.5913 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5995 -0.3491 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -3.3709 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7245 2.8427 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 3.5798 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 2.4457 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 2.7687 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1816 2.1235 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0496 1.0769 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 74 1 0 0 0 0
2 26 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 15 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 21 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 26 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 25 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 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 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 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
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 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
(4aR,5R,6aR,6bS,8aR,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-22,24,31H,10-18H2,1-8H3/t20-,21+,22+,24-,27+,28+,29+,30+/m0/s1
4.3 InChlKey
YCTXVPCDHZMBHX-QCDSSADQSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(=O)C5(C)C)C)O)C)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)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
