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
6.3890 0.7576 1.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1347 -2.4048 -0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7221 -2.0213 1.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 -0.6163 -0.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2475 -0.4630 -0.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9377 0.8115 0.2369 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8734 0.8876 -0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5130 0.7691 0.4093 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4621 1.0991 -0.3916 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1437 -0.2032 -0.6040 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2425 -0.2718 -0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1273 -1.5937 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 1.8773 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0433 2.0877 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 -1.6763 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 -1.6176 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -1.3188 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 2.0407 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6624 0.0455 -0.5482 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0388 -1.2553 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 1.9185 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7665 -0.2245 -0.0318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1467 -0.4495 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7578 1.5522 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 0.4599 1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 1.9416 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9913 0.6142 1.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3764 2.0039 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4390 -0.8067 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 0.2509 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2637 -1.6310 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4092 -2.2843 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1224 -0.2792 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 1.1829 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6963 0.8741 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 0.1381 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 -0.6126 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 -2.6130 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 -1.3197 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 2.8518 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 1.6376 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3112 2.3582 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 2.9628 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 -2.1455 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 -2.4982 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1118 -2.2897 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -2.0284 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9751 -2.2549 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 -0.9535 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 2.4774 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 2.8241 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0898 -0.1172 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 -1.2004 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2499 -0.7549 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 -2.3228 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 2.9361 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 1.4705 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 0.2698 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 -1.4327 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 -0.2196 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3845 1.9076 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1520 2.0785 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 -0.6074 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8222 0.9092 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1343 0.8896 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 2.0991 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 2.9479 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 1.4686 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5538 0.1147 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8738 2.5973 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 2.5539 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7334 1.3384 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 -0.1318 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7119 -0.0928 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7481 -0.1231 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3173 -2.5088 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3573 -2.7382 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 -2.7916 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6624 -0.9580 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2274 0.7507 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 -3.3202 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 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 6 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 26 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 17 1 0 0 0 0
11 22 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 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 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 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 29 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 28 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 27 1 0 0 0 0
22 30 1 0 0 0 0
22 31 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 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 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
(3S,3aS,5aR,5bR,7aS,8S,9S,11aR,11bR,13aS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24(31)30(7,25(32)33)23(27)12-17-29(22,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22-,23+,24+,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
YAEIPGASNIIPBB-YBIFFHSLSA-N
4.4 Canonical SMILES
CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@H]2CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)O)O)C)C)C)C
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
