3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-4.3548 -1.8604 -1.7128 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 2.1255 2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6886 0.1038 -1.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 -0.3813 0.5958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5347 0.7301 -0.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5597 -0.5208 0.3532 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3981 0.8107 0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0651 0.8458 -0.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9004 -0.4503 -0.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8351 0.5351 -0.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8146 2.0743 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -1.7201 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 -0.7548 0.4043 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7220 1.9911 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -1.5962 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2488 -1.7030 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 0.1043 0.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8946 1.9352 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 -1.9735 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 -0.0452 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2347 0.3955 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3514 1.5009 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 -1.0450 -0.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5108 1.2721 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7596 1.7848 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -0.9517 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5118 -0.7434 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3325 0.2370 -1.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1247 -0.5719 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2145 1.4854 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9634 -1.8451 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6122 -1.8845 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7760 0.1155 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 -0.7790 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 1.1045 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 0.3284 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1564 2.8365 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 2.4639 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5074 -2.1438 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4822 -2.4726 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 2.9519 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0023 1.9458 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 -1.4808 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7467 -2.5585 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 -1.5485 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -2.6183 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2196 0.2842 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6964 2.9237 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 1.9982 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 -2.8173 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4163 -2.3305 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 0.9959 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 -0.2190 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 -0.6688 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 -0.6681 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 0.6631 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9015 0.9328 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8761 1.4810 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8594 2.2220 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 1.8788 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 0.4648 2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 2.4228 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 2.4747 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3605 -0.1747 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -1.3691 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 -1.7880 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5008 -1.1835 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 0.4016 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 0.2954 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 -0.4832 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 -1.4479 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 1.3782 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6450 2.3473 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5828 -2.7518 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6716 -2.2003 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5194 -1.2524 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6213 -1.3984 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 2.4149 3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5621 -2.4188 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 -2.6249 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5667 -1.5155 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8450 0.8032 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6698 -0.5174 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8390 0.6947 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9296 0.9101 -2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 77 1 0 0 0 0
2 24 1 0 0 0 0
2 78 1 0 0 0 0
3 28 1 0 0 0 0
3 85 1 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 8 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 1 0 0 0 0
17 27 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 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 58 1 0 0 0 0
22 59 1 0 0 0 0
23 28 1 0 0 0 0
23 31 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 30 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,5aR,5bR,7aS,8S,9S,11aS,11bS,13aS,13bR)-11b-(hydroxymethyl)-3a,5a,7a,8,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-8,9-diol
4.2 InChl
InChI=1S/C30H52O3/c1-19(2)20-8-9-21-25(20,3)14-15-27(5)23-12-13-28(6)22(10-11-24(32)29(28,7)33)30(23,18-31)17-16-26(21,27)4/h19-24,31-33H,8-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+,29-,30-/m1/s1
4.3 InChlKey
RQANQCHOVARRDE-DPYKAGKOSA-N
4.4 Canonical SMILES
CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CCC5(C4CCC(C5(C)O)O)C)CO)C)C)C
4.5 lsomeric SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@]5([C@H]4CC[C@@H]([C@@]5(C)O)O)C)CO)C)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
