3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106111 0 1 0 0 0 0 0999 V2000
1.7384 -2.3160 2.5200 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -1.1914 2.3200 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5112 -0.6381 -1.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2690 -3.4371 -2.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7238 -1.9650 2.5863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1242 4.4933 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1030 -4.5146 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 3.4419 -0.1741 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 3.6858 1.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 5.5856 0.7211 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7533 -2.0923 0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8459 -2.8153 0.3743 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 1.4581 0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9936 -0.1152 0.1071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5444 1.7027 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2934 -0.2597 -0.9459 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1132 -0.4155 1.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9153 1.9159 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 1.2952 -1.0968 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4226 -0.5984 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 -1.1209 -1.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1649 0.6768 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3121 -1.1942 0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1463 3.1359 -0.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4360 2.1316 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2129 -2.5777 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8992 -1.1929 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 -1.8396 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2737 2.0123 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5601 -0.5223 -2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 -2.2163 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 -1.5071 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3170 -3.6374 -1.3746 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6894 3.1410 0.2636 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9964 -3.6176 -0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8089 3.9957 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 2.4522 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 1.9508 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5659 0.8157 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6930 4.2147 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9699 -0.5758 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4321 -2.1385 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5091 -1.2379 0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5998 2.4713 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1129 0.8003 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 1.0483 -2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8467 -3.1711 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9776 -1.9170 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1472 -3.6002 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 1.3650 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 -0.5811 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2787 -0.2397 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 3.0050 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 1.6110 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 1.5150 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 1.1501 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 0.2530 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7424 -0.2165 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 3.6354 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6652 2.0839 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 1.6669 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 3.1955 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3705 -2.9336 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 -2.5357 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 -1.4091 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 -2.5618 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2745 -2.0044 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3160 1.8256 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 1.6265 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8943 0.4850 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4757 -1.1009 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 -0.4719 -3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9284 -2.2585 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2773 -1.8941 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -1.6016 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8906 -4.6328 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 2.6473 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2894 -3.9921 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 3.5054 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 4.9701 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 4.2030 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6858 3.1450 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 1.5909 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7952 -3.4899 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 4.8750 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5050 -4.4963 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 -1.2792 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 -0.4659 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7798 -2.5755 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 -2.9616 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8541 -0.4739 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5767 2.1258 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 3.2651 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5205 0.6418 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5216 1.7498 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5107 0.0048 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 0.9251 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4970 2.0526 -3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 0.3283 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1569 4.2948 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8389 2.6986 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 6.1199 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 6.1001 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0131 -3.5325 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1771 -1.1274 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6155 -4.4350 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 28 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 75 1 0 0 0 0
4 33 1 0 0 0 0
4 84 1 0 0 0 0
5 32 2 0 0 0 0
6 34 1 0 0 0 0
6 85 1 0 0 0 0
7 35 1 0 0 0 0
7 86 1 0 0 0 0
8 29 1 0 0 0 0
8 40 2 0 0 0 0
9 40 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10 40 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11 43 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 48 2 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 51 1 0 0 0 0
17 22 1 0 0 0 0
17 28 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 29 1 0 0 0 0
19 55 1 0 0 0 0
20 27 2 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
21 30 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 58 1 0 0 0 0
24 34 1 0 0 0 0
24 36 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 33 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 32 1 0 0 0 0
27 65 1 0 0 0 0
28 66 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 35 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
33 35 1 0 0 0 0
33 76 1 0 0 0 0
34 37 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 38 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 39 1 0 0 0 0
38 44 2 0 0 0 0
39 41 1 0 0 0 0
39 45 1 0 0 0 0
39 46 1 0 0 0 0
41 43 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
42 43 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
43 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
47 49 2 0 0 0 0
47104 1 0 0 0 0
48105 1 0 0 0 0
49106 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(1S,2S,6R,8R,9S,11R,12R,13S,15R,16R,17S,18R,23S)-2,8,9,18-tetrahydroxy-23-imidazol-1-yl-11,15,17,21,21-pentamethyl-20-methylidene-5-oxo-25,26-dithiapentacyclo[14.11.1.02,15.03,12.06,11]octacos-3-en-13-yl]methyl]guanidine
4.2 InChl
InChI=1S/C37H57N5O5S2/c1-20-9-28(43)21(2)25-10-23(17-48-49-18-24(14-34(20,3)4)42-8-7-40-19-42)37(47)27-12-29(44)26-11-30(45)31(46)15-35(26,5)32(27)22(13-36(25,37)6)16-41-33(38)39/h7-8,12,19,21-26,28,30-32,43,45-47H,1,9-11,13-18H2,2-6H3,(H4,38,39,41)/t21-,22+,23+,24-,25+,26-,28+,30+,31-,32-,35-,36+,37+/m0/s1
4.3 InChlKey
YJBCCEYWFSTWIM-NEUPGJKYSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2C[C@H](CSSC[C@H](CC(C(=C)C[C@H]1O)(C)C)N3C=CN=C3)[C@@]4([C@@]2(C[C@@H]([C@H]5C4=CC(=O)[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)CN=C(N)N)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
