3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99103 0 1 0 0 0 0 0999 V2000
2.2830 0.4965 1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 -1.3418 -0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1534 -0.3768 0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 -0.7199 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 -0.6810 -2.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7059 -2.4420 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 -2.4974 -1.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 -0.8553 4.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1157 -1.0772 3.1418 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1798 -0.9169 1.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4541 -0.6632 -0.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9523 -0.8386 -0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6953 -1.3157 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1123 -0.5044 0.1479 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6319 -1.7115 0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1453 0.9877 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 1.3123 0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8832 -1.6432 2.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4463 -2.2718 -0.6422 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2960 0.7028 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 -1.0659 -0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9568 -1.8433 0.8053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3767 -1.4792 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 -3.0981 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4797 -3.3633 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3187 0.7987 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 -1.7264 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 2.7782 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5021 -1.4356 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 -1.5689 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 1.6442 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9908 -4.7754 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5683 3.7578 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 -0.5874 -2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3272 -2.8986 -1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 2.9113 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 4.7473 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 5.0689 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 5.0482 0.4542 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3282 -0.8943 -4.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 3.7785 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 5.6605 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3423 6.2725 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8075 -1.2744 -4.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0401 0.3166 -4.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 -0.4143 5.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5428 -0.1773 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 -1.1531 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 -2.3834 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -0.7871 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 -1.4712 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 1.3080 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 1.5462 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 1.1197 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 -2.7228 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -1.2915 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6171 -2.3981 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2965 0.0120 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 -2.9232 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 -3.9191 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 0.7705 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9540 1.6831 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 2.8987 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 3.0017 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 -0.0021 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9995 -2.0965 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8689 -1.9056 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6721 -0.4999 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 1.4173 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 -4.9960 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7926 -4.9243 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2062 -5.5083 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3027 -1.7511 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2257 3.6486 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0805 0.4520 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 -3.1432 -3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 -3.2591 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 -3.4936 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 3.1223 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1939 4.3799 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0825 6.0581 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 5.0977 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7288 -1.7179 -4.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 3.5533 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 5.5936 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5373 6.7051 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 5.4029 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 6.2504 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 6.3258 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 7.1970 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0186 -2.1652 -3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 -1.4962 -5.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4507 -0.4638 -3.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6314 1.1894 -4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9812 0.5943 -4.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2806 0.0941 -5.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6094 0.5223 5.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8481 -1.1797 5.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4712 -0.2388 6.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 14 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 65 1 0 0 0 0
6 19 1 0 0 0 0
6 73 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 46 1 0 0 0 0
9 23 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 19 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
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 28 1 0 0 0 0
17 54 1 0 0 0 0
18 23 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 25 1 0 0 0 0
19 57 1 0 0 0 0
20 26 1 0 0 0 0
20 31 2 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
21 58 1 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
22 59 1 0 0 0 0
24 25 2 0 0 0 0
24 60 1 0 0 0 0
25 32 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
28 33 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 36 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 37 2 0 0 0 0
33 74 1 0 0 0 0
34 40 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 41 2 0 0 0 0
36 79 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 41 1 0 0 0 0
39 43 1 0 0 0 0
39 82 1 0 0 0 0
40 44 1 0 0 0 0
40 45 1 0 0 0 0
40 83 1 0 0 0 0
41 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
43 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
45 94 1 0 0 0 0
45 95 1 0 0 0 0
45 96 1 0 0 0 0
46 97 1 0 0 0 0
46 98 1 0 0 0 0
46 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
4.2 InChl
InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1
4.3 InChlKey
YZBLFMPOMVTDJY-LSGXYNIPSA-N
4.4 Canonical SMILES
CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C
4.5 lsomeric SMILES
C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C
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
