3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 63 0 1 0 0 0 0 0999 V2000
5.6028 0.8464 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 -0.5759 1.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9228 -1.0155 1.5177 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3765 0.6098 -0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2928 2.3908 0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 1.0352 -0.3707 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9376 -0.3573 -0.8030 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4009 1.9023 0.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5523 -1.4748 -0.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8340 -0.7176 0.2411 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2510 -0.6374 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -2.2036 0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4561 -1.1837 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 0.6747 -0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9966 3.2226 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 -1.3052 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0228 -1.1591 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 -1.5109 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 2.1740 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 -2.8171 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 -3.4003 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1081 0.6548 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 4.1264 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1174 -1.7614 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2787 1.3444 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6352 1.1383 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7788 1.5720 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 -0.2225 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 1.3611 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -1.7224 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6954 -1.3543 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 0.2670 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 -0.2786 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4663 -2.5728 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2009 1.3344 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 3.7715 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 3.0052 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 -1.1589 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8275 -1.4653 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 -2.0758 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 -0.5785 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 2.5698 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 1.2642 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 2.8965 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 -2.6680 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 -3.4439 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 -3.3802 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 -3.1219 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5163 -3.8473 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 -4.1717 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8603 -0.0602 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1486 0.3764 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 1.6411 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3440 0.5975 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3987 3.6622 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7960 4.4017 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 5.0546 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 -2.6837 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 -0.9948 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 -1.9306 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -0.3144 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4225 0.4615 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8028 2.1247 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6694 1.1933 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 54 1 0 0 0 0
2 10 1 0 0 0 0
2 61 1 0 0 0 0
3 13 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
14 22 1 0 0 0 0
14 25 1 0 0 0 0
14 35 1 0 0 0 0
15 23 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 38 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E,2R,3R,4R,8S,10R,11R,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
4.2 InChl
InChI=1S/C21H38O5/c1-9-13(3)18(22)16(6)19(23)14(4)10-12(2)11-15(5)20(24)17(7)21(25)26-8/h10,13-18,20,22,24H,9,11H2,1-8H3/b12-10+/t13-,14+,15-,16-,17-,18-,20-/m1/s1
4.3 InChlKey
PZMGZXATJGSIDQ-NPIDYYRISA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@H]([C@@H](C)C(=O)[C@@H](C)/C=C(\C)/C[C@@H](C)[C@H]([C@@H](C)C(=O)OC)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
