3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-3.3778 -0.7032 -1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 2.0163 0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -2.4282 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 0.7950 0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1275 -0.4033 -0.1418 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1890 2.0275 -0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5977 0.0363 -0.1076 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5465 1.5051 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0257 0.7976 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 -1.7147 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 3.1200 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 -0.2150 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 -2.2130 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 -2.5178 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 -1.6523 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 0.4538 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 1.7990 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7693 -0.5511 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4718 -0.1520 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 0.7369 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8327 -0.4952 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 2.4644 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 -0.0513 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 2.0625 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 1.6060 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9059 2.7569 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 3.9782 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 3.4739 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -3.1966 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 -2.7881 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5054 -3.4534 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3392 -1.9504 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5422 2.6835 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 -0.9110 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3137 -1.1563 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 0.4908 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 -0.8246 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 -0.7205 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2455 0.6116 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-3,6,9-trimethyl-7,8,9,9a-tetrahydro-6aH-azuleno[4,5-b]furan-4-one
4.2 InChl
InChI=1S/C16H20O3/c1-8-5-11(17)13-10(3)7-19-16(13)15-9(2)6-12(18-4)14(8)15/h5,7,9,12,14-15H,6H2,1-4H3
4.3 InChlKey
CRFQMYMTPWUTGB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(C2C1C3=C(C(=CO3)C)C(=O)C=C2C)OC
4.5 lsomeric SMILES
-
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
