3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
3.0200 -1.5496 -0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 1.7622 -1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 2.6656 2.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 3.7120 0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7420 -2.5463 0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3720 -3.1163 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 1.8853 -0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5780 2.7076 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 2.4075 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 -2.0550 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 1.3748 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 -2.0609 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 -3.6354 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 -0.2632 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 4.1757 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 2.0738 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 0.1648 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 0.1592 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -2.6215 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 -0.7942 1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 -3.2969 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -2.7025 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6354 -2.3324 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4147 -1.0888 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 0.6485 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 1.5007 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 0.4470 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2078 -2.2331 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 1.9832 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 2.4092 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5412 0.2192 -2.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 -3.9660 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3701 -3.5005 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 0.8766 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 2.7980 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 3.2530 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 -1.2341 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2690 -1.6052 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0122 1.0719 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4619 1.8380 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 -2.7820 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 -4.4807 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8102 -3.2323 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -4.0156 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 4.2723 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 4.7202 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 4.6857 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 1.0342 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 2.0906 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 2.5988 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1484 -2.9868 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 -0.4722 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -4.1934 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 -3.6418 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5133 -2.8519 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8555 -2.1028 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -1.2381 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8289 1.0678 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 3.1833 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 1.8391 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9113 0.7630 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1698 -0.4102 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3156 1.2489 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6977 -1.2568 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 -2.1524 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 -2.9452 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 2.6996 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 1.0507 -3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 -0.1776 -3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3019 -0.5513 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0243 3.8311 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 58 1 0 0 0 0
3 8 1 0 0 0 0
3 59 1 0 0 0 0
4 30 1 0 0 0 0
4 71 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 20 2 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 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 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 24 2 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 22 2 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 29 2 0 0 0 0
25 31 1 0 0 0 0
26 30 2 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,6E,10E)-13-(6-hydroxy-2,8-dimethylchromen-2-yl)-2,6,10-trimethyltrideca-6,10-diene-2,3-diol
4.2 InChl
InChI=1S/C27H40O4/c1-19(9-7-10-20(2)12-13-24(29)26(4,5)30)11-8-15-27(6)16-14-22-18-23(28)17-21(3)25(22)31-27/h10-11,14,16-18,24,28-30H,7-9,12-13,15H2,1-6H3/b19-11+,20-10+/t24-,27?/m1/s1
4.3 InChlKey
IRACBMHJAHJXHO-ATIBPIEUSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1OC(C=C2)(C)CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)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
