3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-2.6390 0.6607 1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7774 -1.0822 -1.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 2.7179 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 -3.0058 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 0.7403 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2094 -0.6971 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0449 2.2251 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4174 2.4465 -1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8521 -0.5440 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 -1.1143 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7893 -3.3351 1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8924 -0.4989 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3817 0.8592 -0.6714 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5585 -1.2849 -0.2080 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5039 0.4879 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 -0.9670 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 -0.7764 0.8457 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6560 -0.4497 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4949 1.8329 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4410 1.5036 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0501 0.1843 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -1.4585 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3984 2.3674 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 -1.0588 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0705 1.6832 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2015 -2.3415 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9620 2.4154 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 -0.1038 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1101 -2.8179 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1912 -0.3949 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 0.5023 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5106 -0.0724 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 1.9968 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8309 0.3121 -0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7491 1.5280 -0.2945 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2197 1.1293 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5483 -0.0616 0.4815 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5311 -1.1882 0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7694 -2.3400 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 -2.3715 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 0.5633 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 1.1296 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 -1.1326 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 -1.6130 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 -1.4309 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 0.1370 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 2.7029 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1223 1.3867 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6682 -0.2719 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5574 -0.0642 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6636 -1.1921 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 -1.1435 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 -2.5505 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5255 3.4491 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -2.1037 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9927 2.0564 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9719 3.4966 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6209 2.2488 2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 0.9408 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5682 -2.8410 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4534 -3.8306 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9817 -2.1622 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 -1.4563 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 2.3568 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 2.3504 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 2.4714 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5710 2.0479 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4804 0.9142 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8847 -0.0868 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5627 0.2618 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5804 -1.5905 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7601 -2.7835 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6641 -2.0039 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8239 2.4520 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 2.0040 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8462 -0.8464 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9570 -4.0559 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 20 2 0 0 0 0
4 26 2 0 0 0 0
5 32 1 0 0 0 0
5 34 1 0 0 0 0
6 34 1 0 0 0 0
6 38 1 0 0 0 0
7 36 1 0 0 0 0
7 74 1 0 0 0 0
8 35 1 0 0 0 0
8 75 1 0 0 0 0
9 37 1 0 0 0 0
9 76 1 0 0 0 0
10 32 2 0 0 0 0
11 39 1 0 0 0 0
11 77 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 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 22 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 28 2 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 2 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 67 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 70 1 0 0 0 0
38 39 1 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
4.2 InChl
InChI=1S/C28H38O11/c1-15-7-11-27-12-9-19(28(27,13-8-15)38-17(3)30)26(4,39-25(27)35)10-5-6-16(2)23(34)37-24-22(33)21(32)20(31)18(14-29)36-24/h5-7,10,18-22,24,29,31-33H,8-9,11-14H2,1-4H3/b10-5+,16-6+/t18-,19+,20-,21+,22-,24+,26-,27-,28+/m1/s1
4.3 InChlKey
IVYWRYGMQNKDQB-VHJBJYHKSA-N
4.4 Canonical SMILES
CC1=CCC23CCC(C2(CC1)OC(=O)C)C(OC3=O)(C)C=CC=C(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
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
