3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
-3.8733 -1.0016 1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 3.5126 -2.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 0.2896 -2.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 -0.8638 -1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 3.3042 0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -2.1651 0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0771 -3.1763 -3.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 -5.2043 -1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4595 -5.7208 0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8721 2.4802 1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -2.3878 3.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 4.2487 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 1.3851 -0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1215 1.3842 0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8635 0.7444 0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1219 -0.7716 0.9220 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1682 -0.5248 2.1236 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8911 -0.8022 0.2362 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4222 0.6326 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0401 1.0036 2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 -1.4720 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5698 1.2841 -1.4035 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2202 2.8555 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5518 -1.2082 3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 2.8248 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 0.8310 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5478 0.8633 -2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5169 3.5199 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 1.3054 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3282 0.9144 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6473 1.2271 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 0.0982 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4636 2.1986 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6030 -0.0592 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 2.0412 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 -2.1815 -0.9433 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5919 -3.0859 -1.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5213 -4.4860 -1.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4192 0.9124 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 -4.4209 0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2756 -3.4537 1.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7223 3.0420 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 -3.2831 2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8142 3.3658 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 1.1106 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0339 -1.3290 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0307 -1.3163 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6872 0.6311 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2773 1.0638 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8658 1.4426 2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0945 1.3177 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1667 -2.5409 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 -1.3743 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 3.4210 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5829 -2.2952 3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5309 -0.8733 3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 -1.0076 4.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9202 1.2257 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 -0.2600 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5633 1.2193 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2542 1.2976 -3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5655 -0.2205 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6184 4.5942 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 0.8450 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1044 2.3922 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8988 2.0823 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -0.9188 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -2.5440 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 -2.6412 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 -5.0606 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 -4.1103 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 -3.8102 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4958 0.7688 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 3.8512 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 -2.8499 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 -4.2352 3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 -3.5697 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3850 -4.7086 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 -5.9998 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -2.2898 4.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6713 2.7741 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 3.8516 2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1586 4.1107 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 25 2 0 0 0 0
3 30 2 0 0 0 0
4 32 1 0 0 0 0
4 36 1 0 0 0 0
5 33 1 0 0 0 0
5 74 1 0 0 0 0
6 36 1 0 0 0 0
6 41 1 0 0 0 0
7 37 1 0 0 0 0
7 77 1 0 0 0 0
8 38 1 0 0 0 0
8 78 1 0 0 0 0
9 40 1 0 0 0 0
9 79 1 0 0 0 0
10 42 1 0 0 0 0
10 44 1 0 0 0 0
11 43 1 0 0 0 0
11 80 1 0 0 0 0
12 42 2 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 66 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 28 2 0 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 28 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
34 39 2 0 0 0 0
34 67 1 0 0 0 0
35 39 1 0 0 0 0
35 42 1 0 0 0 0
36 37 1 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 73 1 0 0 0 0
40 41 1 0 0 0 0
40 71 1 0 0 0 0
41 43 1 0 0 0 0
41 72 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C31H39NO12/c1-29(19(34)6-9-31-11-14-10-17(26(29)31)44-30(14,2)13-31)8-7-20(35)32-21-16(5-4-15(22(21)36)27(40)41-3)42-28-25(39)24(38)23(37)18(12-33)43-28/h4-6,9,14,17-18,23-26,28,33,36-39H,7-8,10-13H2,1-3H3,(H,32,35)/t14-,17+,18+,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1
4.3 InChlKey
HZTAOXBAUZXJML-XQBRAWNUSA-N
4.4 Canonical SMILES
C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O2
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
