3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
-2.9827 -0.4383 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3166 -1.0690 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 1.6854 -2.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 -1.1986 -1.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8604 -1.8328 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 1.2386 0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8781 1.5517 0.9247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5640 -0.1155 -0.3918 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3906 0.3557 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -0.1704 -0.9882 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3200 -0.9997 1.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0456 -1.2512 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 2.7940 1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 2.1261 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 1.2719 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 2.5958 3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 3.0956 2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 3.3696 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 -2.4060 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 4.0102 -2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1627 -0.9575 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 -1.5041 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1208 -1.2208 0.6528 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0281 -2.4258 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4315 -1.4912 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9488 0.0397 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2406 -3.7097 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 -1.2770 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6692 -1.2244 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4504 -1.0245 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7947 0.1822 -2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 1.1476 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 1.7070 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -0.0431 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8044 0.2331 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 0.5251 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0126 -0.8400 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 -1.7796 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 3.6700 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 1.8380 3.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 2.4050 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 3.5310 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 2.4021 3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 3.0883 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 4.0959 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 3.9639 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 -3.1835 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -2.6239 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 3.4011 -3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 4.9595 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 4.2454 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 -1.4422 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6520 -2.2334 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7098 -2.5765 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9396 -1.6290 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5421 0.2963 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6330 -0.0935 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 0.8961 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6210 -3.6590 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5907 -3.9265 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9289 -4.5525 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 -1.8817 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6587 -1.6239 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7070 -1.9720 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3824 -0.4679 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8530 -0.4115 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8189 0.5762 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2265 0.8703 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4451 0.1769 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 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
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1Z,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2S)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
4.2 InChl
InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11-/t16-,19+,20-,22+,23+,25+/m0/s1
4.3 InChlKey
XTQQLVJPORCMAK-QGPVQXMCSA-N
4.4 Canonical SMILES
CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@H](C[C@@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)/C(=C/C)/C1=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
