3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
1.0794 3.3467 -1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 2.2049 1.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 1.0524 -3.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 2.4308 -0.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4043 2.1109 -1.4213 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0734 2.9308 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 1.8261 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 1.1939 -2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 2.3097 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 0.7583 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 0.4583 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 1.8766 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8719 0.0527 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 -0.5449 -2.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 2.0245 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 -0.9483 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -1.2463 -1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1935 0.8996 2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9550 3.3785 1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 0.6182 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9533 0.3628 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 -0.7409 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 -0.9072 -2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9319 -1.9055 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 -2.0586 -2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -1.8405 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 -2.7680 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 -2.4713 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4248 -2.9238 1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 -4.2308 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 -2.6081 2.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 -1.8505 3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 -1.1139 3.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 -1.6770 3.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 3.3191 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 3.8027 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 3.1839 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 1.4169 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 2.4463 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5834 0.8777 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 0.2644 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 -0.7976 -3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3270 -1.4962 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 -2.0261 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -0.0212 2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 1.1390 3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2505 4.2078 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6780 3.4965 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 3.4908 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9433 -0.2146 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 1.4762 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 1.2035 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6240 -1.0934 -2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 0.0229 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 -2.5730 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4164 -2.4868 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7405 -1.5984 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 -3.0055 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 -2.0983 -3.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -0.8078 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 -2.9411 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 -1.3916 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 -4.0119 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4683 -2.4946 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6828 -4.4578 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6254 -4.5856 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 -4.8208 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 -3.0868 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2824 -1.2027 3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 -0.0453 3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -1.4889 4.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 -2.0399 4.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 -2.2251 3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 -0.6189 3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 7 2 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 2 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 2 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 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
7a-methyl-1a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphtho[2,3-b]oxirene-2,7-dione
4.2 InChl
InChI=1S/C31H40O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+
4.3 InChlKey
TUZHANAISKEZFG-GHDNBGIDSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)C)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/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
