3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 89 0 1 0 0 0 0 0999 V2000
-2.5748 0.7601 -0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3884 0.7604 1.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6137 0.6807 -2.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9352 -0.3516 -1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 1.9102 1.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 1.5357 -0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 -4.1064 1.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 1.2165 1.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 0.5994 0.5429 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2138 -0.9102 0.8886 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1784 1.2829 -0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3483 1.4894 -1.3610 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5437 1.5457 0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3678 2.3618 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 0.5913 -0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3008 -1.8223 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 -0.1597 0.5731 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2886 -1.3155 1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 1.2570 0.6819 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8818 -3.2909 -0.1310 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5588 2.7266 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 2.3726 -2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 1.9486 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0144 -0.9465 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 -0.4586 3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 -4.1460 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5916 -3.4471 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 1.5253 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 -2.7734 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9080 0.9745 0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1115 -0.4112 -0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9882 1.9928 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 -2.4313 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 -1.3259 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 -1.5995 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -0.3425 -2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 3.3206 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 -1.0132 -2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4707 1.1550 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -1.0548 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 0.7540 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 2.2877 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9470 3.1070 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6966 2.8947 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8254 1.2225 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6943 -1.3916 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3334 -1.8130 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 -0.8695 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0766 -2.3409 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2808 -1.3672 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 0.2179 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4660 -3.7071 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8354 3.3178 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3952 2.7390 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 3.2375 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8930 1.7721 -2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6819 3.0366 -2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9194 2.9924 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 3.0389 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3573 1.6675 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3522 -1.4287 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6331 -1.7188 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6662 -0.2795 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 -0.3543 3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 -0.9395 3.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 0.5369 3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 1.2702 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6888 -3.7601 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -4.1688 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 -5.1774 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6318 0.1385 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 1.7892 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 -2.4949 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9304 0.8277 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9876 -0.8669 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9734 1.6058 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0045 2.1887 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0496 -2.7280 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 -1.7803 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9394 0.4207 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3627 -1.3089 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5578 -0.0809 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8170 3.7920 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5645 4.0129 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6901 3.1955 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -0.1590 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 -0.6231 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 -1.7711 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 67 1 0 0 0 0
4 15 1 0 0 0 0
4 71 1 0 0 0 0
5 19 1 0 0 0 0
5 72 1 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 27 2 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 40 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 14 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 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 25 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 29 1 0 0 0 0
29 33 2 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 74 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
31 75 1 0 0 0 0
32 37 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 35 1 0 0 0 0
33 78 1 0 0 0 0
34 35 2 0 0 0 0
34 79 1 0 0 0 0
35 38 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
4.2 InChl
InChI=1S/C30H50O8/c1-9-22-14-18(4)23(31)12-11-17(3)13-19(5)25(10-2)37-26(33)15-24(32)20(6)28(22)38-27-16-30(8,35)29(34)21(7)36-27/h11-13,18-22,24-25,27-29,32,34-35H,9-10,14-16H2,1-8H3/b12-11+,17-13+/t18-,19-,20+,21+,22+,24-,25-,27+,28-,29+,30-/m1/s1
4.3 InChlKey
VDKUUCYALVPBEM-QCIXWMCNSA-N
4.4 Canonical SMILES
CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O)CC)C)/C)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
