3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-3.7342 2.8892 0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4557 0.1130 1.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6481 0.4817 0.1417 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8661 0.4587 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3716 -0.8672 -0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6174 -0.8172 0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9076 -0.9153 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1890 -0.9052 -0.1957 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5234 0.3296 -0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8603 0.4514 0.2433 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4805 1.7200 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 -2.1099 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 1.7205 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 -2.1156 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 1.6375 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1710 1.6689 -0.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0285 0.0602 -0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6657 -2.0077 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4478 0.4515 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5864 0.6206 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 0.4563 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 -2.0563 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1133 -1.4807 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 -1.0942 1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 -1.2776 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0250 -0.9726 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 -1.8182 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8957 0.6423 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0117 1.3506 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 0.9897 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7735 2.1662 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3566 0.2300 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -0.9066 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5555 -0.7367 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 0.3269 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6243 0.5504 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 2.6400 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 1.8538 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5938 -2.1912 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0920 -3.0171 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 2.6129 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 1.9080 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8449 -2.2851 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 -2.9885 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 2.4958 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1779 1.7306 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 1.6580 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 0.4792 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -2.1172 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6237 -2.9933 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 0.7821 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 1.4965 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1558 -0.2484 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -0.4405 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 0.5383 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2517 1.3177 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 -2.2447 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7658 -2.9973 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 -1.9319 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5689 -1.7929 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 -0.1662 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -1.6996 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 -1.6830 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8436 -2.0324 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 -1.7126 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 -0.4220 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1780 -1.4953 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0262 -0.9135 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6172 -2.7852 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 -1.3314 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1074 1.3092 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 1.0305 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 2.4028 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6567 0.4268 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1153 0.9174 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7738 2.0436 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 3.6199 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 2.5940 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 2.6137 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 2.5344 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5092 -0.8485 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9859 0.6807 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7447 0.5476 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 0.5071 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 77 1 0 0 0 0
2 28 1 0 0 0 0
2 84 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 12 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 9 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 19 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 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 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
17 23 1 0 0 0 0
17 28 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 51 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 27 1 0 0 0 0
22 57 1 0 0 0 0
22 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
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 71 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 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
32 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-ol
4.2 InChl
InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
4.3 InChlKey
KYBLAIAGFNCVHL-PMVHANJISA-N
4.4 Canonical SMILES
CC1(CCCC2(C1C(CC3(C2CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)C)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
