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
6.7959 0.9718 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4232 -2.7856 -0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 -1.2636 -0.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1049 -0.7464 0.3322 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2502 -0.2163 -0.9412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7928 -0.0109 -0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4766 0.5131 -0.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3035 0.3380 -0.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1617 -0.8224 -0.1242 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3295 -0.5043 0.6685 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0181 -1.9444 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2002 -1.7855 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 0.6417 -1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9335 1.1410 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 -1.5538 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -1.9015 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8507 1.6522 -0.0717 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8784 -0.5577 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 1.1886 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4298 -0.1092 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2209 -2.5029 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0456 0.1914 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 1.2074 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 1.6570 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 0.9000 0.2457 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7429 1.6639 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5426 -1.8450 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 2.6866 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2465 -1.4127 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 -1.2090 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4753 3.7475 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 2.6710 1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 -0.8418 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 -0.7427 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 0.4471 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -0.1130 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5993 -2.4462 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0589 -2.6973 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 -2.7629 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 -1.1340 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 0.0260 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9577 1.4977 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 1.8873 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 1.6316 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 -2.4678 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 -0.9648 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 -2.4624 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 -2.4869 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4260 2.1569 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 2.0620 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 0.5037 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9766 -0.6846 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 0.0960 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 -2.2863 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 -3.3800 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -2.8304 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 1.1317 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 -0.2688 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0373 0.3671 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 1.9423 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 1.0188 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4966 1.2733 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3369 2.3516 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 2.2481 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1656 1.4301 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6930 2.7241 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 1.6473 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 -2.3701 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 -1.3616 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 -2.4770 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6846 -1.1414 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3113 -1.3199 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 -0.6762 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -2.2570 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6957 -1.1935 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0435 1.9121 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 -3.4230 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 3.3934 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4968 4.1496 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 4.5752 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8839 3.4439 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 2.0004 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 76 1 0 0 0 0
2 27 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 12 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 33 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 10 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 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 26 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 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
(1R,3aS,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-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]chrysen-9-ol
4.2 InChl
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23-,24-,25-,27+,28+,29+,30+/m0/s1
4.3 InChlKey
FVWJYYTZTCVBKE-JRYMWQMJSA-N
4.4 Canonical 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)C)CO
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
