3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
-0.0018 -0.3298 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0582 1.6568 0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8626 1.5185 -0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 0.3230 -1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9531 0.8969 2.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 -1.9409 -3.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -2.3294 -2.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 -2.2437 3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 1.8255 0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 3.6544 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 2.8385 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0583 -1.2996 0.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9069 0.6222 0.3871 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1977 -1.3128 -0.2702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3031 -1.8616 -1.1154 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2572 -0.6255 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 -2.4514 0.7966 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8263 0.3792 -0.8175 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8937 -0.7301 -0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5589 -2.4280 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -0.3001 0.4560 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7857 1.4504 1.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6973 -3.2182 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2311 -1.1238 -2.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6530 -0.9434 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2456 0.6489 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 -1.7351 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 -0.2786 1.9160 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2740 -1.7211 2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 2.7930 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -3.4774 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 1.0998 -0.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9533 -0.5555 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1521 1.2480 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 2.7355 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 0.1597 2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 1.1032 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 1.7471 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 2.2105 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 1.9945 -2.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 -1.7049 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -2.9230 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0281 -1.3746 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8657 -0.2978 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6052 1.1693 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 -3.1545 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -2.0014 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 -0.7463 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 -4.0193 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5306 -3.7471 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -0.1624 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 -1.8032 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3557 -0.9624 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7723 0.3341 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 2.9505 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 3.6277 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0983 -3.9952 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1640 -3.0091 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -4.2347 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 1.6661 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8823 -0.2404 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2038 -1.3186 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3446 -1.0200 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1247 1.5287 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7211 2.1695 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3200 0.5476 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 0.5581 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 -0.3424 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 1.2402 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 -0.0857 3.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 1.6044 3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4478 -1.9466 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 0.6387 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8939 3.0693 -2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 1.5626 -3.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7624 1.5502 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 67 1 0 0 0 0
5 22 1 0 0 0 0
5 71 1 0 0 0 0
6 24 1 0 0 0 0
6 72 1 0 0 0 0
7 27 2 0 0 0 0
8 29 2 0 0 0 0
9 32 1 0 0 0 0
9 39 1 0 0 0 0
10 35 2 0 0 0 0
11 39 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 41 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 23 1 0 0 0 0
17 29 1 0 0 0 0
17 31 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 45 1 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 28 1 0 0 0 0
21 32 1 0 0 0 0
21 48 1 0 0 0 0
22 30 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 33 1 0 0 0 0
26 34 1 0 0 0 0
28 29 1 0 0 0 0
28 36 1 0 0 0 0
28 54 1 0 0 0 0
30 35 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 37 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 38 2 0 0 0 0
37 73 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione
4.2 InChl
InChI=1S/C29H36O11/c1-12-8-15(37-23(12)34)18-13(2)21(32)25(5)6-7-26-11-27-16(24(3,4)39-28(27,35)10-17(31)38-27)9-14(30)19(26)22(33)29(36,40-26)20(18)25/h8,13-16,18-20,30,35-36H,6-7,9-11H2,1-5H3/t13-,14-,15-,16-,18+,19-,20-,25-,26-,27+,28+,29-/m0/s1
4.3 InChlKey
XNLOQHVIWBIRIU-JSYUWRBESA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]2[C@@](C1=O)(CC[C@]34C[C@@]56[C@@H](C[C@@H]([C@H]3C(=O)[C@]2(O4)O)O)C(O[C@@]5(CC(=O)O6)O)(C)C)C)[C@@H]7C=C(C(=O)O7)C
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
