3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
1.2318 0.6615 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 0.4248 0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 1.1246 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 1.6972 -2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9725 0.7284 -2.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1532 -1.4637 -2.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7394 -0.4800 -0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 0.9304 3.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 -4.1043 2.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 -3.4604 0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6243 1.0687 2.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4308 -1.8840 -0.6197 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 1.8569 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9786 0.8885 0.5547 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6448 2.6180 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 3.0312 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4317 -0.4828 1.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3041 3.8944 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 4.1633 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 -1.1785 0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3217 1.1183 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4196 -0.2193 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1152 1.1141 -0.5172 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0010 -2.4682 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 0.8481 -1.8431 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9728 0.4678 -0.4971 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9555 -0.3510 2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3249 1.1449 -1.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1139 0.8308 0.7441 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5885 -0.7210 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0405 -1.0470 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 0.2009 2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -3.3713 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 -0.3581 3.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 -1.6718 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 0.3965 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4522 -0.9271 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6641 1.2282 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 -3.0777 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8821 -3.1332 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1834 -2.0266 -3.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 1.9886 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 1.3749 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3507 2.0520 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 2.8970 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 3.3881 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 2.7747 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 -1.0949 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 3.7554 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 4.7314 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 4.1662 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 5.1397 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -1.4828 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 1.7313 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 2.1899 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 -3.0347 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 -2.2288 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 -0.1810 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 -0.2213 2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 2.2314 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 1.9218 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 -1.6091 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 -0.8398 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 0.2513 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 -0.2480 4.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -0.4712 3.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 2.6192 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9167 0.9435 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5622 0.6006 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7368 1.9419 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8455 -3.8892 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4195 -1.7069 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 0.5129 3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 -4.7089 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 -3.9927 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 -2.5943 -3.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7913 -1.2323 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8057 -2.7067 -2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5677 2.5909 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7931 2.6560 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6262 1.5926 3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
3 26 1 0 0 0 0
3 36 1 0 0 0 0
4 25 1 0 0 0 0
4 67 1 0 0 0 0
5 28 1 0 0 0 0
5 68 1 0 0 0 0
6 30 1 0 0 0 0
6 41 1 0 0 0 0
7 30 2 0 0 0 0
8 32 1 0 0 0 0
8 73 1 0 0 0 0
9 33 1 0 0 0 0
9 74 1 0 0 0 0
10 33 2 0 0 0 0
11 42 1 0 0 0 0
11 81 1 0 0 0 0
12 37 1 0 0 0 0
12 40 1 0 0 0 0
12 72 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 54 1 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
24 33 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
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
27 34 2 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
31 35 2 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 37 1 0 0 0 0
35 39 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 42 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 40 2 0 0 0 0
39 71 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(8S,9R,10S)-10-[(2'R,3'R,4'R,5S,6'R)-3',4'-dihydroxy-7-(2-hydroxyethyl)-6'-(hydroxymethyl)spiro[1H-pyrano[3,4-b]pyrrole-5,5'-oxane]-2'-yl]oxy-9-ethenyl-7-methoxycarbonylspiro[4.5]dec-6-en-8-yl]acetic acid
4.2 InChl
InChI=1S/C30H39NO11/c1-3-17-18(12-22(34)35)19(27(38)39-2)14-29(8-4-5-9-29)26(17)41-28-24(36)25(37)30(21(15-33)40-28)13-16-6-10-31-23(16)20(42-30)7-11-32/h3,6,10,13-14,17-18,21,24-26,28,31-33,36-37H,1,4-5,7-9,11-12,15H2,2H3,(H,34,35)/t17-,18+,21-,24-,25-,26+,28+,30-/m1/s1
4.3 InChlKey
STBUHQPSZWKIFM-CQEOOFCESA-N
4.4 Canonical SMILES
COC(=O)C1=CC2(CCCC2)[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@]4(C=C5C=CNC5=C(O4)CCO)[C@H](O3)CO)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
