3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 84 0 1 0 0 0 0 0999 V2000
2.3497 -3.5315 -0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4224 0.4091 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 2.9180 1.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4049 4.9956 -1.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 -1.2806 -1.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2177 -2.7104 -0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6167 -0.5066 -0.4185 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1149 -2.6412 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 -0.4128 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4650 -0.5388 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -1.8992 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 -1.3864 -2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0353 -0.9596 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 -3.4552 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 0.7762 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0794 -0.0226 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 0.5799 1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 1.6461 -1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4873 -0.4893 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 0.6031 3.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 1.8638 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 2.9512 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 3.6287 -1.2206 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0673 3.8170 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9897 3.5820 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6563 2.2673 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 1.3491 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 0.0849 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 1.4697 2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 -1.0644 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5482 -2.2880 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 -2.9644 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2413 -2.6130 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0322 -4.1775 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 0.4994 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 -2.1539 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 -3.6558 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0256 -0.0611 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 -1.0049 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -2.4778 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 -1.8657 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 -0.4529 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -2.1481 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8103 -1.6810 -3.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 -1.9804 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 -0.9643 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 -4.4937 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 -3.0086 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -3.5182 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 1.3648 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 0.4267 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 -4.3924 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 0.9895 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0142 0.0528 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 1.1258 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 -0.5031 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6754 -1.4909 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4631 1.6035 3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 0.3137 3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -0.0632 3.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 1.8836 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2445 3.1707 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3098 0.0872 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1647 4.5452 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 4.3624 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 3.2580 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 3.8322 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7404 4.3698 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 5.0064 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 2.0613 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1020 -0.2369 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1852 0.3153 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 2.3304 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 0.5799 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 1.5511 3.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 -1.3465 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6607 -0.7090 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -2.6596 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2686 -2.4034 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 -1.7411 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8644 -3.4529 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 -5.0566 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9979 -4.4035 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0813 -4.0219 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 52 1 0 0 0 0
2 19 1 0 0 0 0
2 63 1 0 0 0 0
3 21 2 0 0 0 0
4 23 1 0 0 0 0
4 69 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 15 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 17 2 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 19 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 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 62 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 2 0 0 0 0
26 70 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 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 32 2 0 0 0 0
31 78 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
4.2 InChl
InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25-/t27-,28-,29+,30+/m1/s1
4.3 InChlKey
KVTCHSWVSFQOTP-YFPNSAJKSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/C[C@H](/C(=C/CC[C@]1([C@@H](/C(=C(/C)\C=O)/CC[C@]1(C)O)CCCO)C)/C)O)/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
