3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
1.9769 2.4794 1.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 -3.6623 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 -2.0940 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1663 -0.4323 0.6765 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6378 0.6269 -0.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7737 0.2491 0.6784 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6943 -0.2017 0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5719 -0.3065 -0.4258 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1167 -0.5232 0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8813 0.4183 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 -0.1916 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7458 0.4800 -0.6807 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0863 -0.3085 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 0.5250 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 0.1118 0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0310 0.6621 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 1.8948 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4949 -0.9717 1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 1.6495 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 -0.6736 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -1.8950 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9584 0.3685 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7905 2.1117 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 0.4309 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 -1.7128 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9178 -1.9450 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 -0.7339 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1886 -0.0869 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 2.3663 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 3.0094 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3267 1.0202 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4282 -0.1343 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 -2.5305 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7725 0.8393 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 -0.9170 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 0.7871 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 0.2791 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 0.1647 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 -1.3706 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 1.3144 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 -0.4200 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8737 1.1774 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 1.6969 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 0.4817 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 -0.6301 2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3102 -2.0491 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4884 -1.6313 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4493 -0.0912 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9100 -2.0409 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 -2.6103 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1410 -2.2209 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1924 -0.5683 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 1.1472 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 2.7926 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 2.3141 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8308 2.4313 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 0.5444 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 -2.0749 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4001 -1.7041 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0544 -2.4688 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -2.5991 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 -2.0008 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -1.6349 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9328 0.0819 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0660 -0.8396 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1818 -1.0450 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6823 2.5090 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 1.6664 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 3.3201 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1309 3.0476 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 3.9889 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 2.9305 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5672 0.9463 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2958 0.9511 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2647 2.0149 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3392 -0.1351 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4799 0.7386 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4737 -1.0396 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 -4.0823 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 33 1 0 0 0 0
2 79 1 0 0 0 0
3 33 2 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
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 24 2 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 28 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 19 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 33 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-propan-2-yl-19-pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-enyl]acetic acid
4.2 InChl
InChI=1S/C30H46O3/c1-18(2)19-9-10-21-26(19,5)13-14-28(7)22-12-11-20-25(3,4)24(33)30(22,16-15-27(21,28)6)29(20,8)17-23(31)32/h12,18-21H,9-11,13-17H2,1-8H3,(H,31,32)/t19-,20+,21-,26-,27+,28-,29+,30-/m1/s1
4.3 InChlKey
WPCBXRKYKJHHMS-ALFWALAGSA-N
4.4 Canonical SMILES
CC(C)C1CCC2C1(CCC3(C2(CCC45C3=CCC(C4(C)CC(=O)O)C(C5=O)(C)C)C)C)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@]45C3=CC[C@H]([C@]4(C)CC(=O)O)C(C5=O)(C)C)C)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
