3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
6.8097 -1.4113 -0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 -3.2625 1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 1.0874 0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8620 1.2370 -0.3669 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1582 -0.3663 0.0494 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8168 0.1125 0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6844 -0.6315 0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2612 0.2911 -0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8338 1.6693 0.1063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5401 0.5009 -0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5006 2.6539 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 2.1372 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1722 -1.4559 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 -1.2893 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 2.7724 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 1.9019 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3695 -0.6878 0.1292 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1016 0.2982 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 -1.9978 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 1.3517 1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 1.0957 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 1.5493 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6753 0.1042 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 -0.7242 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4160 -1.1112 -0.8153 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6354 -2.2418 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9294 1.9146 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 1.3379 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7383 0.4992 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3789 -1.9886 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 -3.2449 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4745 -2.1014 -1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -0.4671 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8674 0.2242 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 0.2545 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 0.4392 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 3.4146 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4327 2.9458 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 3.1450 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 2.1507 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -1.4737 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5208 -2.4489 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 -1.5372 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8649 -2.0360 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 3.7611 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 2.7341 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 2.6800 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2070 2.0664 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 -0.8638 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -2.0583 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 -2.8288 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 2.3366 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1351 0.6124 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 1.3623 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 0.1452 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 1.1721 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1417 1.8948 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2588 1.6872 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9538 2.2800 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2913 0.0895 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3023 -0.2965 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1540 0.2318 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 -1.1010 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 -1.4171 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1505 -1.1203 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 -2.4075 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8545 -3.1814 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 2.8942 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 1.1735 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 1.9076 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6817 2.3582 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8563 1.1585 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3456 1.3116 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4968 -0.3032 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8327 0.5210 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 1.4480 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2619 -0.8964 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 -4.1802 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -1.2290 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 -3.0664 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 77 1 0 0 0 0
2 31 2 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 20 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 21 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 22 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 30 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 28 1 0 0 0 0
18 29 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 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 23 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
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 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
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enal
4.2 InChl
InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
RYHMCEZDZZBPAQ-QGTGJCAVSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]([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)C(=C)C=O
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
