3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
5.2983 3.3103 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5934 1.8520 -0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 -0.0664 -0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3108 -0.8454 -0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3904 -2.2235 0.1107 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3176 0.0848 0.6426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6786 -0.0437 -0.5955 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5537 1.0529 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 -1.3808 -0.7061 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1661 -2.0224 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 -1.2911 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 -0.8854 -1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 1.3676 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 -2.7901 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5551 -0.1843 0.7096 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9087 -1.5288 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 -1.7684 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1785 2.4268 0.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6256 2.3170 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 -0.7784 -1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 0.8054 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6120 0.0708 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -3.3410 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -0.3050 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 0.8488 -0.4542 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5149 -1.2670 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 1.1186 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 1.1945 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8572 0.4941 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8526 1.2966 2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7149 0.2516 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 2.2297 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 -0.1837 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 0.5824 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 -2.1811 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 -2.9930 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -1.4525 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8965 -1.1784 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 -1.9118 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -1.3955 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 0.1339 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 1.8180 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 1.3229 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 -3.3420 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3417 -3.5643 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0376 -1.1722 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -1.1972 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 -2.6033 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 2.9163 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4146 2.0279 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 3.3140 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3050 -1.5117 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1140 -1.2937 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3191 -0.0830 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0914 -0.8985 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0343 0.3102 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1513 -3.1808 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 -4.3062 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -3.4585 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 -0.6576 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 0.6640 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0870 -0.1144 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9932 -1.5680 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 2.1287 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3330 1.1122 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0355 1.1633 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 1.2972 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 2.1272 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0605 -0.5225 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8471 0.4777 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7220 1.1022 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 2.0948 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9479 1.5956 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 0.4064 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6393 0.8373 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 -0.7864 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2458 0.2862 2.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 2.2198 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8897 2.8077 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2830 2.8056 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9182 2.9827 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1009 1.7789 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 81 1 0 0 0 0
2 25 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 18 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 21 1 0 0 0 0
15 24 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 26 2 0 0 0 0
18 19 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 25 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 27 1 0 0 0 0
22 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 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 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
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 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
(3S,6R,8S,11R,12S,15S,16R,19S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
4.2 InChl
InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,25-,28-,29+,30-/m0/s1
4.3 InChlKey
FMUNNDDBCLRMSL-PIGMOXAFSA-N
4.4 Canonical SMILES
CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1O)C)C)O)(C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)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
