3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
-8.0136 -0.9758 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 1.1099 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 -0.8998 -0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6236 -0.0775 -0.5145 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5239 -0.0454 0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1423 1.3918 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7133 1.3829 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -2.3200 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 -0.3947 -1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8349 -0.6323 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 -0.9800 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 -2.9572 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7640 -2.0582 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8593 0.4522 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -1.8826 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 0.0083 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6959 0.3488 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9216 1.2679 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 -0.5918 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7998 1.1113 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 0.0494 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7709 -0.6241 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 1.4241 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2912 -0.3235 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0181 1.5620 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7460 -0.4570 -0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5365 1.6622 -0.8154 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8931 1.0201 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 2.4288 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 -0.2462 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 -0.0811 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1293 1.8222 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 2.0137 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 2.1228 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 1.6372 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -3.0089 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 -2.2872 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0870 -0.1823 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4079 -1.3235 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 -1.6777 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6021 -0.0102 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 -3.2076 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2972 -3.9073 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3293 -2.0257 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7153 -2.5760 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 0.1784 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 1.5054 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 -2.5002 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 -2.0590 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 -2.2469 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 1.0007 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0081 -0.6926 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 0.6047 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 2.3119 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5335 1.0493 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 -1.6067 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6722 1.7660 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2132 -0.2015 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6479 -1.6945 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4841 -1.0078 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0361 -0.3589 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7670 -0.7017 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2004 0.8791 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6828 1.6023 3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6004 2.5644 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3969 -1.0394 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 2.7330 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5532 1.0949 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3935 1.5623 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9216 3.4415 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 2.2983 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6202 -0.8608 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 1.5594 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 72 1 0 0 0 0
2 27 1 0 0 0 0
2 73 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 56 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 29 2 0 0 0 0
24 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 28 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
4.3 InChlKey
OFHCOWSQAMBJIW-AVJTYSNKSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)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
