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
3.2169 -2.8777 -0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9205 -0.0781 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 0.9673 0.3034 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6378 -0.3209 0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7011 0.7251 0.9701 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3896 -0.6780 0.6919 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0684 -0.0826 -0.2347 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7605 1.2780 0.1691 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9239 -1.5096 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4439 2.1741 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 -0.5011 0.3779 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6130 -1.4926 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 0.6170 -0.6166 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9597 2.0799 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 1.9135 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 -1.3122 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 1.8972 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5516 1.3673 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8797 -0.7201 1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1779 1.0118 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 -1.1401 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 -1.5184 2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 0.1937 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8905 0.9710 -0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9356 2.2073 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7262 -1.7715 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 0.1915 -2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -1.6247 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 -0.2348 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2998 -2.3141 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 -1.2212 -2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 1.8030 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5028 0.7449 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8977 -0.0426 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 -1.5804 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 -2.4614 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 3.1055 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0057 2.3333 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 -0.2147 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9253 -2.5428 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -1.1601 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1395 1.6714 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3585 3.1021 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 1.9215 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 2.8665 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -1.5479 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -2.1978 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 2.0599 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1758 2.7889 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 2.3966 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4660 1.3243 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1551 0.7286 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 -1.8068 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -0.3413 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1165 -0.3506 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6808 1.9618 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1000 0.4875 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7497 -0.9427 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 -2.4278 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 -1.8606 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0208 0.0115 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3342 0.8064 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8651 1.5620 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3349 1.6763 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6269 3.0288 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9985 2.6784 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 -0.6395 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5532 1.0202 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 -0.1031 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 -2.2723 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5202 -1.9628 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8706 -3.2788 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3125 -2.2596 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3878 -2.3080 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9615 -2.1743 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 -0.4224 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3947 -1.1431 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8772 1.2047 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5805 2.1748 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0518 2.6737 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 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 10 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 15 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 27 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 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 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 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
25 66 1 0 0 0 0
26 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 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
(4S,4aS,6aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-1,3-dione
4.2 InChl
InChI=1S/C30H48O2/c1-19-20(31)17-21(32)24-27(19,5)10-9-22-28(24,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(22,30)7/h19,22-24H,9-18H2,1-8H3/t19-,22-,23+,24+,26+,27+,28-,29+,30-/m1/s1
4.3 InChlKey
CIYYAWPHDGBGKJ-PMYGRXGJSA-N
4.4 Canonical SMILES
C[C@@H]1C(=O)CC(=O)[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)C)C)C)C
4.5 lsomeric SMILES
-
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
