3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-8.5331 -0.8104 -0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -2.1857 0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9796 0.2777 -1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7055 -0.0517 -2.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 -0.8197 -0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0922 -0.7912 -0.2012 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2094 0.6407 -0.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4941 0.3664 0.6373 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7106 0.7901 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 1.6803 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8770 1.7067 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3631 -1.6849 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 -2.0660 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0260 -0.0201 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9254 -1.4657 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8485 -1.3453 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 0.3688 2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4499 -0.5016 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 -1.5138 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9371 1.1066 -2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3587 1.9290 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 0.7411 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0346 2.2405 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 0.1312 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 0.7748 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 0.0806 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 0.6250 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 -0.1189 0.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2403 2.1190 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2947 0.1615 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6291 -0.4324 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2496 -0.1196 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0714 -0.6063 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4050 -1.2066 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -0.6048 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2136 0.8588 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 1.4623 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6690 2.6871 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 2.5066 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 2.0119 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2676 -2.7491 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8765 -1.5770 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3483 -2.8191 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 -2.4896 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9816 -1.6848 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4041 -2.4261 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5730 -0.8272 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4254 -2.2727 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9886 -0.7920 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 0.5946 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -0.5933 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2841 1.1252 2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4543 2.0455 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5684 0.3214 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0061 1.2168 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2786 1.7465 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4281 2.0185 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 2.8956 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 2.6438 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 2.5735 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 2.7207 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -0.9222 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 1.8509 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 -1.0038 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1607 -1.1968 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4444 2.6753 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1649 2.4620 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 2.4226 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8881 -0.2829 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4477 1.2295 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2452 -0.7302 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2828 -2.0901 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9394 -1.5191 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0370 -0.4839 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 22 2 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 2 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
26 27 2 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 33 2 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-3,5-dien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
4.2 InChl
InChI=1S/C30H40O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-11,22-24H,12-17H2,1-7H3/b10-8+,18-9+,26-19+/t22-,23-,24-,29-,30-/m0/s1
4.3 InChlKey
SZTYRCIANMNHDG-RUJZWOBDSA-N
4.4 Canonical SMILES
CC1=CC[C@H](OC1=O)/C(=C/C=C/C(=C/2\C(=O)C[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(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
