3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
1.1062 2.7875 -0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4828 1.4019 -0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6366 0.1092 3.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5001 -1.2354 1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9913 -1.0116 -0.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2015 0.5617 -0.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5982 0.4325 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7631 -0.6096 0.6196 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5966 -0.9791 -0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7493 -2.0642 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 -0.5681 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 -1.9804 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 1.9149 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 1.4459 -1.2914 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2976 0.2084 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 0.8969 1.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1454 -1.4339 -2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8482 0.5921 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6786 1.8398 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 -2.3204 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6010 1.2614 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 0.1931 -1.1115 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8040 -0.8050 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5398 -1.3061 2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1720 -1.3139 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 -2.3009 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 -1.1957 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 0.8849 0.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1227 0.8669 -0.1479 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0513 2.3127 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2571 -1.4383 -2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 1.0987 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5623 1.8910 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 -0.1368 2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 0.7077 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 -0.4700 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 -3.0778 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 -1.9513 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 -2.7824 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 -2.1874 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 2.3317 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 2.6672 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2733 1.3608 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5649 0.9231 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9696 -2.5073 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 -1.2578 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 -0.9103 -2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 -0.3861 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8785 0.9473 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3387 1.2811 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 1.5262 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 2.8533 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 -3.1431 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0570 -2.5790 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1314 2.0481 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0020 0.7702 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 -1.6383 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 -0.7886 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3723 0.1231 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6008 -1.3027 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2261 -2.3535 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9861 -0.8263 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2383 -1.2270 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0340 -0.9271 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9417 -2.3845 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -2.1710 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2014 -3.2764 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 0.3598 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7628 3.3813 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7815 2.3049 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4557 -0.1103 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0284 2.8725 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 2.8837 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 2.3198 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6364 -0.6450 -2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 -2.4398 -2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9255 1.3734 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4410 1.9090 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4418 2.9212 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6254 1.7558 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 1.7758 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 -0.6902 3.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 69 1 0 0 0 0
2 16 1 0 0 0 0
2 70 1 0 0 0 0
3 34 1 0 0 0 0
3 82 1 0 0 0 0
4 34 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 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 26 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 31 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 34 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-4-[(1R,4aS,4bR,6aR,8S,10aS,10bR,11R)-8,11-dihydroxy-4a,4b,7,7,10a-pentamethyl-2-methylidene-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysen-1-yl]-3-methylpentanoic acid
4.2 InChl
InChI=1S/C30H48O4/c1-17-9-13-29(7)20(25(17)19(3)18(2)15-24(33)34)16-21(31)26-28(6)12-11-23(32)27(4,5)22(28)10-14-30(26,29)8/h16,18-19,21-23,25-26,31-32H,1,9-15H2,2-8H3,(H,33,34)/t18-,19+,21-,22+,23+,25+,26-,28+,29-,30-/m1/s1
4.3 InChlKey
FMGSEVAYFBXTAT-HIJBBBDESA-N
4.4 Canonical SMILES
C[C@H](CC(=O)O)[C@H](C)[C@@H]1C(=C)CC[C@@]2(C1=C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)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
