3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
6.5829 -1.8567 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3821 3.4848 1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 3.7109 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 -0.0893 -0.3815 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8010 -0.0719 -0.7381 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7641 -1.3081 0.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7916 -0.3628 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 -0.9410 1.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4523 -0.0616 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6985 1.2790 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 -1.1224 -0.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8192 1.3187 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 -2.0232 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 1.2684 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 -0.0701 1.2249 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0394 -2.3874 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 -2.1306 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 -1.5155 1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 -0.2909 2.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 -0.6586 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 -1.4768 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 0.3593 0.5463 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1166 1.7237 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2133 0.2630 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2371 -1.1481 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8836 1.7718 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 -2.0398 -2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7859 3.0690 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5961 0.6175 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9746 -0.2301 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3497 0.1699 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4761 1.5960 -1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6851 -0.8471 -2.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4336 -2.0365 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 -1.3682 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 0.3868 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 1.7323 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 1.9645 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2258 -0.7559 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 1.9685 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 1.8377 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 -2.9362 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 -1.3925 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 1.1883 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 2.0565 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 0.6025 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7477 -3.0165 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -3.0018 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 -2.8647 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0887 -2.6737 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 -2.1328 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 -1.5090 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 0.5288 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9139 0.1007 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 -1.0294 3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 -0.7774 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4449 -0.0222 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 -1.6427 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 -0.3202 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3711 1.7950 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9147 1.0567 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 0.9219 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2787 -0.7527 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3525 -0.0756 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9481 -1.4330 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 2.1962 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2953 1.7936 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4444 2.4586 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 -2.3048 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3204 -2.2792 -3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6504 1.6875 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 0.4376 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4952 -1.6071 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8224 4.3543 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9391 -1.3017 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3005 2.3274 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4848 1.7788 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7591 1.7984 -2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5764 -1.8762 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0232 -0.7259 -3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7201 -0.7197 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 73 1 0 0 0 0
2 28 1 0 0 0 0
2 74 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 14 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 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 23 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 22 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 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 25 1 0 0 0 0
21 27 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 59 1 0 0 0 0
23 28 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 29 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
26 66 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
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 2 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 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
3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
4.2 InChl
InChI=1S/C30H48O3/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24(22(4)18-31)29(15-13-26(32)33)19-30(25,29)17-16-27(23,28)5/h8,21,23-25,31H,4,7,9-19H2,1-3,5-6H3,(H,32,33)/t21-,23-,24+,25+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
JFCYFLMAPFEZKC-RISGNIHZSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)CO)C)C
4.5 lsomeric SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)CO)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
