3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
3.4674 -3.1355 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 3.0989 -0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3029 -0.7729 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 -0.7901 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7523 0.5904 0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9013 -0.8211 0.1604 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7719 0.3660 -0.3318 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7517 0.6575 -0.2996 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0920 -0.0085 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6371 1.7840 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 1.6794 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7874 -2.0458 -0.1057 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6189 -1.9353 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 -0.6653 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -0.6630 -0.4004 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2179 -1.5353 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 0.5756 0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5497 1.8816 0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2356 -1.0054 -1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 0.6997 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0303 1.8741 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -1.7869 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 0.4494 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2960 0.6528 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3526 0.7515 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 -1.9475 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8886 -0.7189 0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1161 -0.6485 -1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2934 -1.8981 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8731 1.1020 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7743 1.7125 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1650 2.2542 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5559 0.2484 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 -0.7715 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6784 0.7859 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9350 0.1413 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2775 2.7250 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5413 1.8984 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6185 2.5520 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 1.7871 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 -2.3961 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 -2.0202 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 -2.8921 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8539 -1.7568 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6632 -2.0273 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 0.4652 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4993 1.9380 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -1.7270 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 -1.4048 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 -0.0818 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 1.7215 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 0.0461 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 0.4617 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 2.0437 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4902 2.7500 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 -2.7145 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 1.2129 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 -0.4944 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 0.7463 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5965 0.5812 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 -2.1188 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4181 -2.8282 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7059 -0.8665 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 -1.4781 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 -0.7740 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7137 0.2687 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 -1.8810 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7230 -2.8287 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7847 -3.6659 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4007 2.0210 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9450 1.3208 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7711 0.3448 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 2.7315 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 1.5268 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8645 1.6902 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6720 2.4822 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1381 2.7600 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6187 2.7156 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3914 0.3551 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4567 0.8163 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7720 -0.8037 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0317 3.0560 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4899 -0.8265 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 69 1 0 0 0 0
2 18 1 0 0 0 0
2 82 1 0 0 0 0
3 27 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
15 28 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 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
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
25 33 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 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
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol
4.2 InChl
InChI=1S/C30H50O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-25,31-33H,10-16H2,1-8H3/t19-,20-,21+,22-,23-,24-,25-,27+,28-,29-,30+/m0/s1
4.3 InChlKey
PZBGHZIQCYOWLL-YMHFVTRVSA-N
4.4 Canonical SMILES
CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)O)C)O)C)C)C)O
4.5 lsomeric SMILES
CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)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
