3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104104 0 1 0 0 0 0 0999 V2000
-2.3536 -0.5426 1.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0073 0.0509 -1.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 2.9054 0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 1.5059 -1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 4.6554 0.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -1.7892 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1326 1.7807 2.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1645 -0.5640 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1293 0.3795 1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7173 -1.1536 -2.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1554 -5.4255 0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2863 0.5166 0.5709 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7453 0.5314 0.6567 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0283 0.4001 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4921 0.4255 -0.6123 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8358 1.8332 0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0712 1.8032 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6024 1.8065 -0.0474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0897 3.1727 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6185 3.2852 0.5937 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3617 1.8691 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 2.4380 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7272 2.3448 1.7393 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9355 3.1752 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 -0.6496 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2363 1.4704 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7557 1.2641 0.5502 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4640 3.1847 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2918 0.7204 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0397 4.4694 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2830 -3.0032 -0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8744 -0.7135 -1.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6607 -4.2039 0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5597 4.4681 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4219 -0.8890 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8103 -3.0368 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 -4.2104 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9902 -0.1251 -2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 -1.6833 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3360 -4.1367 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 -1.8953 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8907 -4.1264 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 -2.6254 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -3.4924 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -2.7625 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 -3.4278 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 0.3903 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4125 1.4450 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 -0.5542 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 1.1825 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -0.3245 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 1.9812 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3872 2.1459 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1890 2.5190 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 1.0264 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6154 3.4124 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 3.9523 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 3.0178 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6714 1.7823 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 1.0322 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8667 2.8659 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 1.4204 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 3.3433 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6155 3.2958 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5429 4.0314 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9230 1.9144 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7543 0.4949 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2523 2.2241 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7861 3.0849 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8614 2.3196 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 -0.3833 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 -0.8553 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5828 2.7991 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3895 0.7220 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0550 1.4228 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 0.5966 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 4.9278 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7069 4.5810 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6659 5.3372 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9781 -3.0230 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1082 -1.3761 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 2.3881 3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9536 -4.1685 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8639 0.7899 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9499 5.3962 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9270 4.3882 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9655 3.6304 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1489 -3.0084 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2186 -3.9320 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2444 -2.1605 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4795 -2.0745 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 -4.2727 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6908 -0.2983 -3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 0.9489 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0047 -0.4162 -3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 -2.1872 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7761 -6.1561 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -4.1019 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 -1.3987 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 -4.6211 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 -3.1123 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 -2.9643 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 -2.2644 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -3.9187 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 71 1 0 0 0 0
2 15 1 0 0 0 0
2 72 1 0 0 0 0
3 16 1 0 0 0 0
3 73 1 0 0 0 0
4 18 1 0 0 0 0
4 76 1 0 0 0 0
5 20 1 0 0 0 0
5 77 1 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
7 23 1 0 0 0 0
7 82 1 0 0 0 0
8 25 2 0 0 0 0
9 27 1 0 0 0 0
9 84 1 0 0 0 0
10 32 1 0 0 0 0
10 91 1 0 0 0 0
11 33 1 0 0 0 0
11 97 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 55 1 0 0 0 0
19 20 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 58 1 0 0 0 0
21 24 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 23 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 26 1 0 0 0 0
23 63 1 0 0 0 0
24 28 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 32 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 34 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 33 1 0 0 0 0
31 36 1 0 0 0 0
31 80 1 0 0 0 0
32 35 1 0 0 0 0
32 81 1 0 0 0 0
33 37 1 0 0 0 0
33 83 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
34 87 1 0 0 0 0
35 38 1 0 0 0 0
35 39 2 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
37 40 2 0 0 0 0
37 92 1 0 0 0 0
38 93 1 0 0 0 0
38 94 1 0 0 0 0
38 95 1 0 0 0 0
39 41 1 0 0 0 0
39 96 1 0 0 0 0
40 42 1 0 0 0 0
40 98 1 0 0 0 0
41 43 2 0 0 0 0
41 99 1 0 0 0 0
42 44 2 0 0 0 0
42100 1 0 0 0 0
43 45 1 0 0 0 0
43101 1 0 0 0 0
44 46 1 0 0 0 0
44102 1 0 0 0 0
45 46 2 0 0 0 0
45103 1 0 0 0 0
46104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
4.2 InChl
InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1
4.3 InChlKey
IMQSIXYSKPIGPD-YQRUMEKGSA-N
4.4 Canonical SMILES
CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O
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
