3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-2.7491 0.2768 -1.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -1.8048 -0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 3.1554 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 4.2683 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 0.1459 2.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 -3.0185 -0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7698 -1.4054 1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 -2.6683 1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0215 0.0311 1.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 0.6274 0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2401 0.8910 -0.9134 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8779 1.9151 0.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3906 2.3947 -1.3133 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8432 -0.6354 -0.3887 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4733 0.3166 -0.1844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2469 3.3815 -0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0757 3.1333 0.6819 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5692 -0.5231 -1.6989 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6780 0.2660 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9653 -1.1151 -1.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6641 2.6118 -2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -0.9109 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 1.6904 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 4.8412 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -1.8187 -0.9143 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3612 1.9144 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1936 -1.0360 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 -1.2158 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1238 -2.3036 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1413 0.1750 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6158 1.3657 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -2.8053 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5717 -0.6524 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 -2.0617 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5215 -0.2359 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 -4.1310 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8486 -0.9348 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8872 -2.3441 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0064 -1.7806 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 0.3503 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2287 2.1731 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5629 2.6115 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 -0.7825 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 1.0677 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 3.0097 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9047 -0.4668 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 -1.4617 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 -0.2246 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 2.6487 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 3.5527 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7847 1.8141 -2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 -1.7964 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 -0.7462 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0349 1.2023 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 5.5366 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 5.0899 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 5.0427 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 3.7943 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 4.3533 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 2.3996 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9051 -3.0125 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7001 -1.4777 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7603 -2.8391 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2332 0.4844 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 1.0583 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 2.1676 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 -2.8394 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4618 0.0105 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 -2.5096 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4758 -0.5617 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 -1.0641 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2253 0.6005 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 -4.9326 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5032 -4.2417 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0934 -4.2099 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7201 -0.4955 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0101 -3.0031 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0007 -2.0005 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 32 1 0 0 0 0
3 16 1 0 0 0 0
3 58 1 0 0 0 0
4 17 1 0 0 0 0
4 59 1 0 0 0 0
5 19 2 0 0 0 0
6 25 1 0 0 0 0
6 67 1 0 0 0 0
7 27 2 0 0 0 0
8 32 2 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 2 3 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
28 33 2 0 0 0 0
28 34 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
33 68 1 0 0 0 0
34 38 2 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 39 2 0 0 0 0
37 76 1 0 0 0 0
38 39 1 0 0 0 0
38 77 1 0 0 0 0
39 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3S,5S,6R,8S,12R,13S,14S,15S,16R,17S)-17-benzyl-6,13,14-trihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
4.2 InChl
InChI=1S/C30H39NO8/c1-15-10-9-13-19-24(34)28(4,36)16(2)21-20(14-18-11-7-6-8-12-18)31-27(35)30(19,21)26(38-17(3)32)22-25(39-22)29(5,37)23(15)33/h6-9,11-13,15-16,19-22,24-26,34,36-37H,10,14H2,1-5H3,(H,31,35)/t15-,16-,19-,20-,21-,22+,24-,25-,26+,28-,29-,30-/m0/s1
4.3 InChlKey
TUGYZQLJUCRIQE-DWMNZLMGSA-N
4.4 Canonical SMILES
C[C@H]1CC=C[C@H]2[C@@H]([C@@]([C@H]([C@@H]3[C@@]2([C@@H]([C@H]4[C@H](O4)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)(C)O)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
