3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
-2.1239 -2.6835 -0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0649 2.0852 -0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 3.5951 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -2.0248 -0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8326 -0.6149 -0.4916 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0595 0.4115 -0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4373 -2.3743 0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4753 -2.3768 0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0498 0.0935 0.7571 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0471 -2.9697 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1008 -1.7268 -0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5233 -1.3818 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -0.5414 -0.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0858 -0.6201 -1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 -1.5745 -1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 0.3812 0.6317 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3223 1.0491 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 0.4524 -1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 -1.4842 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 -0.4378 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 1.7302 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3804 1.8029 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 0.3234 -1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0342 1.0961 -0.5418 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0951 1.3738 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 -3.6196 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 -1.2154 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6665 2.4528 -0.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2167 1.5565 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3471 0.5312 1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9601 2.4714 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 1.5579 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 2.6811 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1403 -0.2039 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 -3.2097 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 0.2084 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 -3.7476 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 -3.5098 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 -2.5326 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0258 -1.6267 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 -1.5437 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 0.3905 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 -0.9027 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 -2.5706 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6489 -1.3246 -2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 0.7222 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 -0.5568 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 0.7947 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 -2.1142 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 -0.9689 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 0.2096 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -0.9201 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 1.9350 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 2.6447 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4870 1.9218 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 0.6927 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 -0.2846 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5343 0.1382 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7893 2.4261 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 1.2609 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 -3.3410 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -4.1730 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -4.3229 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 -1.7503 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 -0.5126 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7752 -1.9392 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6833 2.8242 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 1.2919 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2474 2.1221 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1647 1.2455 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 0.3694 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8237 -0.4045 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 2.9892 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 3.1271 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 2.4332 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7865 0.9750 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6228 1.0829 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2925 2.5299 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 3.6777 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6611 2.8077 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 2.3109 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5053 2.0609 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 4.0381 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 24 1 0 0 0 0
2 82 1 0 0 0 0
3 28 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
17 24 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 25 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 28 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 29 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,6R,8S,11R,12R,15S,16S,19S,21S,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol
4.2 InChl
InChI=1S/C30H50O3/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-24,31-32H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23-,24+,27-,28-,29+,30-/m0/s1
4.3 InChlKey
KBPDQXXAYOMILW-NXBRPXNLSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3[C@@]([C@@H]1CC[C@H]4[C@]5(CC[C@@H](C([C@H]5C[C@@H]6[C@@]4(C2)O6)(C)C)O)C)(CC[C@@H](C3(C)C)O)C
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
