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
7.5394 0.8286 -0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6605 1.1974 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 0.5090 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3812 0.5821 -0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5048 0.7103 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 -0.8777 0.2570 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2123 -0.6844 0.2075 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1885 -0.7912 1.0174 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1228 1.7296 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 0.3670 0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1304 1.8346 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 -1.9232 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.9801 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 1.7020 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5922 -0.6354 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 0.0921 1.0434 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1274 -1.9984 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4701 1.9349 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3237 0.6827 -0.1358 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5506 -1.4488 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 -0.6700 2.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1726 0.3328 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 0.7747 0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4394 -0.7328 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4813 -1.8250 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9339 0.3603 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 2.2931 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 0.9848 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4221 0.6256 -0.9300 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4619 -0.8602 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4737 -1.6949 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6151 -1.4194 -2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -0.0985 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 1.6800 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 -1.2387 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 -0.6531 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 1.8923 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 2.6332 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2888 1.8070 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 2.7472 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -1.6998 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6496 -2.9108 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9950 -2.8399 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 -2.1588 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6833 1.9769 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7828 2.5225 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 0.4108 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 -2.8305 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -2.3992 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 2.1093 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0161 2.8155 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5982 0.6234 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -1.8152 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -1.8112 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 0.1083 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 -0.4592 3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4500 -1.6099 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 0.4382 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 -0.5994 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7823 1.1503 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 0.4440 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 0.1084 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9262 -1.6532 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4168 -0.7454 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4908 -1.7472 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0733 -2.7834 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5785 -1.8641 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9757 1.6395 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8650 0.6687 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 -0.7283 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 2.6208 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 2.8258 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 2.6629 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0653 0.6457 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2147 2.0726 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6503 1.1086 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6074 2.1572 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4639 -2.7382 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4840 -1.3084 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2755 -1.6951 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8797 -0.8265 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6358 -2.4842 -2.3026 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,11S,12S,15R,16R)-15-[(2R)-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-GSYFYXRESA-N
4.4 Canonical SMILES
CC(CCC(C(=C)C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(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
4.6 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
