3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 81 0 1 0 0 0 0 0999 V2000
4.7286 -3.4969 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 2.9870 0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 1.5225 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 -1.9396 -2.4833 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5276 -2.2605 -2.1521 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3424 -2.6392 -2.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -2.8165 -2.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0758 -2.0771 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 -2.1636 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 -2.3793 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 -1.6874 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9931 -2.3878 -0.0052 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6513 -0.4504 -2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 -2.0085 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 -0.7924 -2.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7083 -1.5308 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 -2.4979 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 -1.3371 2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7945 -1.9464 3.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8952 -0.0177 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 -0.0915 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7652 -1.6615 3.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 1.0998 2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 1.6175 1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 1.2331 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 2.6490 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 3.2563 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 2.8706 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 1.8489 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 0.1713 2.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 4.2301 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 3.4571 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1754 4.8125 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 4.4265 -1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 -2.4147 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3373 -2.8555 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 -2.5424 -4.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 -3.7130 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 -3.8729 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -2.8021 -3.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0192 -1.0194 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 -2.1325 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -1.6520 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7644 -3.2352 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 -1.5951 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -3.3350 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0315 -2.1661 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 -0.6080 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 -1.4943 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 0.1280 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3594 -0.2965 -3.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6554 -0.0313 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 -3.0934 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 -1.5512 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0403 -0.1222 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -0.6572 -3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -0.4657 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5295 -2.0211 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -3.4310 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 -2.6087 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0020 -1.4771 3.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7582 -1.6554 3.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 -3.0324 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0449 0.5231 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0076 0.2914 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8001 0.3044 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6303 -3.4472 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 0.1254 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -0.8070 4.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 -2.3446 4.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 -2.1705 3.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 1.8727 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 0.9206 3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -0.6845 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1774 0.5661 3.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -0.2022 3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 4.5487 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5598 3.1719 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4540 5.5671 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 4.8796 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 67 1 0 0 0 0
2 26 2 0 0 0 0
3 29 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 12 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 14 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 17 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 16 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 58 1 0 0 0 0
17 18 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
20 66 1 0 0 0 0
21 23 1 0 0 0 0
21 68 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
23 24 1 0 0 0 0
23 72 1 0 0 0 0
23 73 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 31 2 0 0 0 0
28 29 1 0 0 0 0
28 32 2 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 33 1 0 0 0 0
31 77 1 0 0 0 0
32 34 1 0 0 0 0
32 78 1 0 0 0 0
33 34 2 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(E,5S,7R,11R)-5-hydroxy-3,7,11,15-tetramethylhexadec-2-enyl]-3-methylnaphthalene-1,4-dione
4.2 InChl
InChI=1S/C31H46O3/c1-21(2)11-9-12-22(3)13-10-14-23(4)19-26(32)20-24(5)17-18-27-25(6)30(33)28-15-7-8-16-29(28)31(27)34/h7-8,15-17,21-23,26,32H,9-14,18-20H2,1-6H3/b24-17+/t22-,23-,26+/m1/s1
4.3 InChlKey
XLRBVFNZEPOSHF-KNUJPTBQSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/C[C@H](C[C@H](C)CCC[C@H](C)CCCC(C)C)O
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
