3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-1.8864 -1.9517 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 3.0637 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1826 -0.6474 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8689 -0.0839 0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7782 1.8935 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -0.5371 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9395 -0.5396 0.0728 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3428 -0.7837 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 0.8247 -0.2235 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6477 0.7815 0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1414 0.7405 0.1592 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5986 -1.7624 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4868 -0.5334 -0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6475 -1.7279 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4168 1.9392 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0654 -1.7699 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 2.0216 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1555 0.7724 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 1.8438 -0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0056 -0.2833 -0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1017 -1.7901 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8463 -0.4916 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1699 1.2381 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 0.8039 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -0.6847 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -1.1061 -1.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8766 2.0293 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3158 0.7999 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 -0.4806 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0759 -2.5286 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 -0.3049 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3909 0.3346 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5692 -0.1907 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7669 -1.5617 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7665 0.6723 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -1.7822 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4533 -0.0226 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 1.1086 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6614 0.8182 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 -2.6578 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 -1.6385 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -2.6779 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 2.9032 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 1.7715 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -1.9033 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 -2.6741 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 2.9255 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 2.1411 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 2.0791 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 -0.4775 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1618 -2.0130 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6017 -2.6298 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9059 -0.3739 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 1.6911 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 1.4816 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 0.6587 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 0.0631 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 1.7811 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 0.1165 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 -0.6956 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 -1.6362 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6593 -1.1732 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 -2.8006 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9542 1.9855 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5071 2.9480 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7412 2.1215 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3732 0.8362 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 -0.0823 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8421 1.6832 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4074 3.6569 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5730 -1.4100 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 -1.1348 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3759 0.4714 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 -2.5475 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9366 -3.0591 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 -3.1182 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 0.3389 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 -1.2710 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3710 1.3389 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1317 -2.2482 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5051 -1.5302 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8596 -1.9863 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6699 0.4655 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 63 1 0 0 0 0
2 19 1 0 0 0 0
2 70 1 0 0 0 0
3 22 1 0 0 0 0
3 71 1 0 0 0 0
4 35 1 0 0 0 0
4 83 1 0 0 0 0
5 35 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 25 1 0 0 0 0
14 21 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 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
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 62 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 33 2 0 0 0 0
32 79 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
4.2 InChl
InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
ITIWNCJDHYQADX-MYPSPUFHSA-N
4.4 Canonical SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)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
