3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
4.6895 -1.5956 -2.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 1.7929 1.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 -0.2698 1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3269 0.9804 -0.5173 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1647 0.9814 0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7398 -0.4940 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2320 -0.0174 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2871 -0.6744 0.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7021 0.0478 -0.1499 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2771 1.4753 0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0859 0.3378 -0.4855 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9771 2.4117 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 1.9334 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1969 -1.4882 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6482 -1.4363 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4822 2.4368 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6039 1.7862 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 -0.8359 0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6394 0.1490 -0.4763 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7274 -2.1176 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7248 1.2381 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 0.5366 -2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 1.5095 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1011 -0.1186 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 -0.5192 1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9964 -1.3184 -0.8348 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2425 -2.3439 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2986 2.0145 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7947 -2.2554 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 1.1011 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 0.4999 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9842 -2.4637 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 -3.2840 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 -0.7888 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 0.3015 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 -0.1894 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 0.0985 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 3.0478 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 2.9125 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 2.9776 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.7616 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 -1.3107 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 -2.5162 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 -1.8904 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -2.0717 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 3.4608 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6255 2.1852 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 2.4768 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 2.1362 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6250 -0.8087 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 -2.3483 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 -2.8576 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7835 1.1599 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4115 2.0327 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 0.5308 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 1.2230 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8807 -0.4668 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 1.6620 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 2.4925 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 0.8444 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6518 0.0522 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7913 -0.6646 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 0.5178 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 -0.9622 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -1.0237 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 -1.4856 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6252 -2.3602 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 -3.3502 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7625 3.0079 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 1.3801 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2997 2.1173 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2625 2.1587 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3937 0.8697 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8879 0.9997 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9999 -2.4959 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8368 -1.9178 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 -2.1747 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -3.5220 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6707 -4.3108 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5183 -3.1251 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3906 2.0395 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 75 1 0 0 0 0
2 31 1 0 0 0 0
2 81 1 0 0 0 0
3 31 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 24 1 0 0 0 0
18 29 1 0 0 0 0
18 50 1 0 0 0 0
19 26 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 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
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 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
32 76 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-18(2)19-10-13-26(3)16-17-28(5)20(24(19)26)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+/m0/s1
4.3 InChlKey
NYJYXELDYSTZFI-XSDHLHMPSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)O)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)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
