3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 98 0 1 0 0 0 0 0999 V2000
-1.2143 -2.8300 -1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4253 -2.8051 -0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7294 0.4211 -1.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6898 1.9492 1.9084 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9246 2.9338 0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5781 -1.8496 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 1.3997 4.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 4.7851 -2.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 2.7285 -1.5296 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 -1.3499 0.5677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4920 -1.5428 -0.7815 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0638 -1.5195 -0.6029 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2653 0.1726 0.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4834 -0.4441 0.4256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0246 0.5004 -0.9440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9228 -0.4597 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 -0.1242 0.3817 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6035 -1.5952 1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 -0.7975 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 -1.4496 -1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3265 0.5380 -1.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5585 -2.3363 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 0.5528 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 -0.1099 -2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 0.7596 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 0.8893 -0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4979 0.7740 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 1.6719 0.8247 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9916 2.0598 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 -1.4050 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0467 2.2261 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 2.8595 0.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3922 -2.7980 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8273 1.4800 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0223 0.5789 2.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 1.3383 3.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6386 0.4693 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8303 -2.5264 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6141 -0.3710 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7985 3.5683 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9775 -2.1709 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2934 -1.6081 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9195 0.1302 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2653 -2.3138 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8800 -0.5784 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5537 -1.8015 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 0.7688 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 0.4889 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4119 1.5175 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 0.1298 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 -0.9057 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 -1.4119 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 -2.6623 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6441 -1.3774 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 0.1314 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 -1.7026 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6627 -2.2264 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 -3.2677 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2175 -1.9546 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 -0.3796 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 1.3055 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 0.5729 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -0.2476 -3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 -0.0521 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1841 0.3659 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5970 0.7570 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 2.6132 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 -2.8412 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4157 2.4992 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 2.1996 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -3.4958 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6742 -1.9356 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 2.7774 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 2.2865 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1248 3.8860 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 -2.3469 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 -3.8804 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 1.7099 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 -0.0208 3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 0.8720 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2262 0.9845 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9811 -0.1875 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8386 3.2488 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2014 3.4662 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0465 3.8328 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 3.0795 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1991 1.0851 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 -3.2670 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4079 5.3045 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8816 -0.1740 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2993 -2.3543 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 68 1 0 0 0 0
2 12 1 0 0 0 0
2 71 1 0 0 0 0
3 21 1 0 0 0 0
3 80 1 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 32 1 0 0 0 0
5 84 1 0 0 0 0
6 30 2 0 0 0 0
7 36 2 0 0 0 0
8 40 1 0 0 0 0
8 89 1 0 0 0 0
9 34 1 0 0 0 0
9 40 1 0 0 0 0
9 83 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
13 47 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 24 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
22 33 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 35 2 0 0 0 0
26 28 1 0 0 0 0
26 34 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
29 32 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
33 38 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 37 1 0 0 0 0
34 78 1 0 0 0 0
35 36 1 0 0 0 0
35 79 1 0 0 0 0
37 39 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 41 3 0 0 0 0
39 42 1 0 0 0 0
39 43 2 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
41 42 1 0 0 0 0
42 44 2 0 0 0 0
43 45 1 0 0 0 0
43 87 1 0 0 0 0
44 46 1 0 0 0 0
44 88 1 0 0 0 0
45 46 2 0 0 0 0
45 90 1 0 0 0 0
46 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,4S,7S,9S,12S,13R,16S,28R,29S,30S,35R)-3,4,7,9-tetrahydroxy-28-(hydroxymethylamino)-32-oxo-31-oxaoctacyclo[27.6.1.03,16.04,13.07,12.016,35.021,26.030,34]hexatriaconta-21,23,25,33-tetraen-19-yne-12-carbaldehyde
4.2 InChl
InChI=1S/C37H45NO8/c39-20-34-11-8-25(41)19-35(34,43)13-14-36(44)29(34)9-12-33-10-4-3-6-22-5-1-2-7-23(22)16-28(38-21-40)26-15-24(18-37(33,36)45)31(33)27-17-30(42)46-32(26)27/h1-2,5,7,17,20,24-26,28-29,31-32,38,40-41,43-45H,4,8-16,18-19,21H2/t24-,25-,26-,28+,29+,31+,32-,33+,34-,35-,36-,37+/m0/s1
4.3 InChlKey
XIISUGLUECFGAC-IMYCTCNXSA-N
4.4 Canonical SMILES
C1C[C@]23CC[C@@H]4[C@]5(CC[C@@H](C[C@]5(CC[C@]4([C@]2(C[C@H]6[C@@H]3C7=CC(=O)O[C@H]7[C@@H](C6)[C@@H](CC8=CC=CC=C8C#C1)NCO)O)O)O)O)C=O
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
