3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 94 0 1 0 0 0 0 0999 V2000
9.7579 -1.7048 0.2191 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -0.3918 -0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 2.4223 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 -0.5643 -0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 -0.6865 -0.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9348 4.1188 -0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3790 0.6488 -1.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7117 -3.2070 -0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 1.7079 0.3326 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8018 0.3065 -0.2370 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7460 -0.6601 0.7047 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0095 -1.4524 0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8821 1.5297 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1086 0.6390 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 1.8911 0.0914 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9498 0.3857 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1593 1.4301 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 2.9765 0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7698 -1.8117 1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 2.5965 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 -0.8334 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2024 -2.2443 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 2.5515 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9003 -1.1673 0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5510 -2.7018 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2606 -0.3871 0.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3590 1.2688 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6570 0.8798 -0.5586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5478 3.4375 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6349 -0.2019 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5434 -0.8418 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8675 -1.0638 1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2654 -1.8946 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6657 0.4982 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4526 -1.9822 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3141 -1.5724 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6238 -2.1326 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9757 -1.7868 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 -0.2816 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1115 -1.2754 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 2.5026 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 1.0820 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 1.2132 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 0.4515 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6178 1.0375 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 -0.6027 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 0.6033 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 2.2833 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 0.9989 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2417 -2.5971 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8634 -0.9640 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 3.5456 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 2.1187 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 2.8678 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7233 -2.3996 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 -3.2114 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 3.3714 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 2.4771 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9734 -0.2655 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -2.4558 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 -3.2110 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3506 -3.4390 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 1.4081 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 0.4662 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3766 1.7063 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 4.1871 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 2.6059 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 3.9244 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9112 0.8397 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8407 -0.4830 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0972 0.1061 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5640 -2.1049 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4952 -0.7678 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2384 -1.8579 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1487 -2.9099 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4916 -1.7480 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7166 0.4462 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5531 1.3104 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0759 0.7922 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 4.8164 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 -1.7032 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 -2.5092 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4002 -1.4961 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 0.3991 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2892 -2.9460 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2151 -1.2133 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2791 -2.3974 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1590 -1.8003 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5224 -0.8437 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6472 -2.6054 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3045 -3.9269 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
6 18 1 0 0 0 0
6 80 1 0 0 0 0
7 28 1 0 0 0 0
7 84 1 0 0 0 0
8 35 1 0 0 0 0
8 91 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 23 1 0 0 0 0
18 29 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
26 36 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
4.2 InChl
InChI=1S/C30H53BrO7/c1-25(2,33)21-13-17-28(6,36-21)20(32)12-15-27(5,34)22-9-10-23-29(7,37-22)18-14-24(35-23)30(8)16-11-19(31)26(3,4)38-30/h19-24,32-34H,9-18H2,1-8H3/t19-,20-,21-,22-,23-,24-,27+,28-,29+,30+/m1/s1
4.3 InChlKey
IFHPYSVGNHWKDY-OSCSKAICSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](O[C@@H]1CC[C@@H](O2)[C@](C)(CC[C@H]([C@]3(CC[C@@H](O3)C(C)(C)O)C)O)O)[C@@]4(CC[C@H](C(O4)(C)C)Br)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
