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
3.7608 -2.9710 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1235 0.9945 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 -0.8605 0.1393 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4004 0.4810 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9166 -0.6895 -0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5874 0.5379 0.6442 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9444 0.3445 0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 0.6953 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7652 1.6647 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5994 -0.9999 -0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7504 1.8120 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 -0.5967 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1877 -2.0125 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7574 -1.9705 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6592 -1.9276 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -1.8044 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 1.5813 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 -1.2900 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 0.8465 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 0.4129 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 -0.7486 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8265 1.9389 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 1.4958 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1790 -0.3215 -0.9087 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8901 0.1628 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 -0.9598 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0614 2.1928 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 -1.8089 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9077 0.9488 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9903 2.6696 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 1.6607 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1705 -1.4787 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 -0.4852 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9947 0.3537 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8516 0.8867 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 2.6142 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 1.5771 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 2.6488 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 2.1267 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 -2.0786 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0358 -2.9757 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 -2.2536 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 -2.8208 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -2.9493 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -1.6083 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 -1.7010 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 -2.7382 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 1.7293 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 2.4859 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -0.4738 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -2.1000 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 -1.6678 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 0.2581 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 0.7373 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 1.8952 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 0.9512 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7124 -0.6192 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 0.8513 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5967 -0.3043 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 -1.7004 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2047 2.8376 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 1.8295 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7956 -0.1047 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3722 -0.3785 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7017 0.3518 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0937 -0.1621 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1140 -1.8574 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6912 -1.1925 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7785 2.5041 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6605 2.9958 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 -1.3018 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0663 2.6740 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8616 2.6053 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5840 3.6337 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1463 2.6152 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0748 0.8672 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6164 1.6440 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6796 -2.3886 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6953 -1.7058 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9387 -1.2194 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 29 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 28 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 25 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 27 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 25 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 29 1 0 0 0 0
24 32 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 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
(4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
4.2 InChl
InChI=1S/C30H48O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h19-20,22-24H,8-18H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1
4.3 InChlKey
ONRNCDHSZVITNY-TWWFCBCGSA-N
4.4 Canonical SMILES
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C=O)C)C)C)C
4.5 lsomeric SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)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
