3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-7.7005 -0.9961 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1001 0.0952 2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 -0.5412 0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4740 -0.6447 0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7469 -0.8714 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 0.8715 0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2596 0.6720 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1152 0.9418 0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0463 -1.6754 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -0.1253 -0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0688 -1.8197 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0823 1.9566 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 1.8722 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 -1.5401 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7939 0.4872 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3269 0.2425 -0.1260 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8504 2.2272 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5459 -2.0001 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3309 -0.7169 0.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3193 1.7914 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 0.7861 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 0.0059 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 -0.3279 -1.1083 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5713 1.7590 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0662 0.2636 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 0.1544 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -1.8547 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3145 -0.1607 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7315 0.3864 0.8220 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7961 -0.1829 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9784 -1.6750 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5513 0.6190 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8291 -0.1460 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -1.8842 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8487 1.0475 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1861 0.9082 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3995 -2.6505 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -1.7245 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9325 -1.6572 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5589 -2.7572 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 1.9110 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8059 2.9469 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0203 2.8046 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 1.8753 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0512 -1.8692 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6137 -2.2727 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6055 -0.1144 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 3.0337 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 2.6253 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6853 -2.3318 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9492 -2.8116 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 -0.4676 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 2.2269 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9534 2.1647 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 0.8750 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 1.5818 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0698 -0.1644 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 0.9375 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 -0.0082 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 -0.8112 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 0.0316 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3889 2.0043 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 2.6276 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6515 1.6243 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1241 0.0455 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8292 1.1519 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4853 -0.5684 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9863 -1.7116 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 -0.2922 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 1.2375 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1459 -2.2702 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -2.2128 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 -2.2935 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2886 -1.2407 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6641 0.2801 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6946 1.4798 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9719 0.4951 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1704 -2.0581 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0861 -2.1679 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8244 -1.9724 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4243 1.6964 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3134 0.2172 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 68 1 0 0 0 0
2 29 1 0 0 0 0
2 77 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 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
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,8R,11R,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24-,25+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
MHGLNDDJLDJDBG-MDAHNZKBSA-N
4.4 Canonical SMILES
C[C@H](CC[C@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)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
