3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
6.6159 -1.3829 0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0848 1.1618 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 1.8894 -0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 0.8616 0.1580 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1811 -0.5684 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7613 -0.6658 0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9973 0.6917 -0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4552 0.3041 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3908 1.7436 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 -0.3715 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 1.7302 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 -0.3802 0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3764 -1.4499 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 2.0570 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0256 0.2617 -0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9373 1.0322 0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1949 -2.1351 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4922 1.5636 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2600 1.9605 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 -1.3062 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 -0.4016 1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0015 0.2161 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -1.2473 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5620 -2.2864 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4982 -1.1544 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -1.5386 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4303 0.9229 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6858 1.2715 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 0.5598 -1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8633 1.6347 1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0919 -0.4171 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0866 -1.6928 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 -2.8643 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 -1.0202 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 -0.0666 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 2.7805 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 1.4071 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 2.1719 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 2.3798 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 -0.8710 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -1.2200 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -2.5036 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 2.7282 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 2.5711 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 -2.6086 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 -2.7472 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2651 1.1402 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2817 2.6343 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 1.5090 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6821 2.9719 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4835 1.6317 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 -2.0316 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 0.6563 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 -0.7621 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6218 -0.9277 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5224 0.9390 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 0.1028 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 -0.7521 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 -2.1903 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -0.7323 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4584 -2.3147 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0172 -3.2371 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4543 1.0622 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4011 2.3072 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0593 -0.0693 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6270 0.3491 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 1.6043 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 1.6659 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4610 1.0502 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2610 2.6560 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0456 -0.6066 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1556 -0.3416 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 -1.9617 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0400 -0.7600 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6046 -2.4765 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6232 -3.0883 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1392 -3.7037 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 -2.8264 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3552 1.7327 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 28 1 0 0 0 0
2 79 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 15 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 12 1 0 0 0 0
10 20 2 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 23 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 25 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
16 30 1 0 0 0 0
17 24 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
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
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 33 1 0 0 0 0
27 31 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,10,12,12a,14,14a-dodecahydropicene-3,9-dione
4.2 InChl
InChI=1S/C30H46O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,31H,9-18H2,1-7H3/t20-,21+,22+,26+,27-,28+,29+,30+/m0/s1
4.3 InChlKey
AKFPPARWAOGYCP-QMTZRBPCSA-N
4.4 Canonical SMILES
CC1(CC2C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)[C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO
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
